Version2.4 2021-04-30T03:01:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1csc(n1)NC(=O)c2cc3cc(ccc3o2)Br C28576195 RHF 6-31G(d) (6D,7F) Cc1csc(n1)NC(=O)c2cc3cc(ccc3o2)Br C01[X(C13H9Br1N2O2S1)] 78 C1 322 Brc1ccc2c(c1)cc(o2)C(=O)Nc1scc(n1)C Brc1ccc2c(c1)cc(o2)C(=O)Nc1scc(n1)C Cc1csc(NC(=O)c2oc3ccc(Br)cc3c2)n1 InChIKey=JJRNURFDENPOPU-UHFFFAOYSA-N InChI=1S/C13H9BrN2O2S/c1-7-6-19-13(15-7)16-12(17)11-5-8-4-9(14)2-3-10(8)18-11/h2-6H,1H3,(H,15,16,17) InChI=1/C13H9BrN2O2S/c1-7-6-19-13(15-7)16-12(17)11-5-8-4-9(14)2-3-10(8)18-11/h2-6H,1H3,(H,15,16,17)/f/h16H Cc1csc(n1)NC(=O)c2cc3cc(ccc3o2)Br C01[X(C13H9Br1N2O2S1)] 78 C01 322 Brc1ccc2c(c1)cc(o2)C(=O)Nc1scc(n1)C O=C(C1=[CH][C]2[C]([CH][CH][C]([CH]2)Br)O1)N[C]1SC=[C]([N]=1)C Cc1csc(NC(=O)C2=C[C]3[CH][C](Br)[CH][CH][C]3O2)n1 InChIKey=JJRNURFDENPOPU-UHFFFAOYSA-N InChI=1S/C13H9BrN2O2S/c1-7-6-19-13(15-7)16-12(17)11-5-8-4-9(14)2-3-10(8)18-11/h2-6H,1H3,(H,15,16,17) InChI=1/C13H9BrN2O2S/c1-7-6-19-13(15-7)16-12(17)11-5-8-4-9(14)2-3-10(8)18-11/h2-6H,1H3,(H,15,16,17)/f/h16H 1718.9116317244 -3723.5634794 1-A 12782.0204 84 238 322 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07293 -91.97757 -64.48439 -58.62389 -58.62204 -58.62191 -20.66009 -20.55975 -15.62829 -15.56001 -11.39002 -11.35359 -11.32478 -11.32408 -11.31083 -11.27219 -11.27020 -11.27004 -11.26994 -11.26863 -11.26652 -11.24733 -11.22442 -9.73268 -8.98757 -7.48196 -7.47311 -7.47302 -6.66992 -6.66891 -6.66712 -3.22091 -3.21664 -3.21656 -3.20627 -3.20626 -1.50441 -1.43020 -1.32370 -1.24751 -1.19743 -1.12216 -1.08586 -1.06672 -1.04961 -1.03220 -0.99099 -0.94423 -0.90324 -0.86463 -0.83755 -0.82872 -0.79330 -0.77492 -0.74465 -0.72845 -0.69416 -0.68670 -0.66225 -0.65766 -0.63981 -0.63220 -0.63184 -0.60709 -0.60128 -0.59742 -0.58936 -0.56661 -0.54580 -0.54387 -0.53683 -0.52880 -0.51307 -0.49747 -0.45912 -0.45264 -0.44323 -0.43296 -0.42982 -0.42057 -0.37950 -0.34045 -0.33373 -0.31330 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.06268 0.12659 0.13574 0.15954 0.17247 0.19108 0.22634 0.23796 0.25402 0.26395 0.27270 0.27860 0.28726 0.29532 0.29547 0.30670 0.32492 0.34077 0.34433 0.35394 0.36464 0.37059 0.38210 0.40015 0.41787 0.42893 0.43924 0.46090 0.47232 0.48280 0.49965 0.50786 0.53769 0.55371 0.55968 0.59525 0.60173 0.61466 0.64215 0.64579 0.65856 0.65860 0.66454 0.67632 0.68171 0.69083 0.69157 0.71012 0.71229 0.72068 0.73378 0.74195 0.74656 0.75491 0.76506 0.76955 0.78250 0.79610 0.79734 0.81674 0.82523 0.83396 0.84900 0.85224 0.87062 0.88422 0.88542 0.89089 0.91244 0.93657 0.93922 0.94643 0.95600 0.96202 0.96553 0.97366 0.99276 1.00692 1.01490 1.03019 1.03445 1.04848 1.05022 1.07197 1.08089 1.09417 1.10513 1.11263 1.11335 1.11837 1.12742 1.13277 1.14480 1.15539 1.17607 1.17951 1.19585 1.20192 1.21396 1.22322 1.23304 1.23514 1.25469 1.27249 1.28072 1.29953 1.31002 1.32668 1.33034 1.35388 1.37066 1.39659 1.42183 1.43834 1.44656 1.45560 1.49120 1.49492 1.51918 1.52546 1.55064 1.56266 1.57225 1.58084 1.59749 1.61594 1.63922 1.64770 1.65650 1.66808 1.68477 1.69876 1.71765 1.71775 1.72653 1.74956 1.79573 1.81226 1.81513 1.83990 1.86893 1.89794 1.93534 1.96110 2.02908 2.03444 2.05660 2.07119 2.08429 2.08432 2.10680 2.11235 2.13308 2.13711 2.16362 2.16573 2.19052 2.21981 2.22685 2.23779 2.26606 2.27673 2.30214 2.30302 2.35249 2.35905 2.37143 2.38997 2.39172 2.42987 2.44118 2.46580 2.47674 2.50777 2.52359 2.54661 2.55557 2.56674 2.57362 2.57538 2.58859 2.61757 2.65287 2.67645 2.68874 2.70746 2.71191 2.75282 2.77268 2.81031 2.82356 2.83482 2.85354 2.89265 2.90975 2.91074 2.94651 2.94824 3.00318 3.01792 3.03383 3.04370 3.06842 3.08594 3.10319 3.14640 3.19128 3.20617 3.26935 3.32599 3.36542 3.37904 3.46911 3.52847 3.57239 3.62180 3.71419 3.84367 4.36412 4.41846 4.45726 4.48136 4.50154 4.51936 4.56286 4.58806 4.61782 4.65827 4.71731 4.77236 4.80847 4.86976 4.89576 5.07732 5.16151 5.26980 9.27180 74.48854 10.23085 0.0907 1.8504 -0.0000 1.8526 |XX|YY|ZZ|XY|XZ|YZ| -123.4483 -125.5366 -132.3110 -3.7487 -0.0047 0.0005 |XX|YY|ZZ|XY|XZ|YZ| 3.6503 1.5621 -5.2124 -3.7487 -0.0047 0.0005 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -31.1117 17.1948 0.0124 92.0933 11.6207 0.0276 55.1917 -0.4509 -0.0028 -0.0059 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -12922.8999 -1132.2185 -145.3775 7.0661 -0.0951 -7.4405 -0.0096 0.0681 0.0055 -2458.5464 -2481.3047 -225.6150 -0.0041 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|7.502186|14.225395|36.858105| |4.745735|7.494790|10.965336|388.023441| |5.325215|8.692557|7.931278|78.125271|36.858105| |7.703325|13.775169|8.305222|52.867452|14.931215|53.358707| |3.996125|5.444365|5.048123|49.023307|13.772370|11.277622|53.358707| |3.172609|4.108130|4.128977|42.495674|7.786484|7.247204|19.089026|36.858105| |2.989373|3.882269|4.190961|47.030358|6.680711|6.299567|11.482349|15.917296|73.516695| |2.665826|3.237383|3.163616|29.056703|5.117163|5.548607|10.850181|12.877996|14.497321|36.858105| |2.256603|2.669045|2.662903|23.941432|3.847318|4.341221|7.055911|7.490502|11.505496|14.261047|36.858105| |2.066478|2.371342|2.313597|19.738901|3.224695|3.835844|5.709891|5.182623|7.866293|8.597972|13.181135|36.858105| |1.797223|2.020728|1.980077|16.481811|2.608846|3.182797|4.368007|3.779739|6.082391|5.292774|7.256720|13.654844|36.858105| |1.709807|1.888155|1.825367|14.789708|2.364611|2.963276|3.885606|3.185667|5.077082|4.232640|5.032761|8.050601|13.868500|36.858105| 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|17.558409|8.928523|5.885886|29.632657|4.845071|9.372251|5.199738|3.041255|5.030326|2.608489|2.211816|2.049091|1.787558|1.712832|1.832569|2.110858|2.259798|4.740157|49.836426|0.302288|0.500000| |17.588794|8.896038|7.072431|30.914897|4.396639|7.669413|4.613676|2.810361|4.837921|2.378370|2.054010|1.879928|1.653176|1.571541|1.655169|1.877503|2.024785|4.194132|46.232566|0.300452|0.300450|0.500000| |6.516857|8.776406|17.802864|54.941915|5.516242|7.797224|5.390065|3.426742|6.335090|2.721655|2.357683|2.067271|1.798287|1.663779|1.710845|1.931452|2.156281|4.511997|48.690368|0.144386|0.144349|0.199318|0.500000| |3.937768|5.026120|4.369414|37.333950|9.478007|10.664994|25.994692|9.326655|10.814997|7.584931|4.953615|4.322535|3.299287|3.013576|3.291494|4.263784|5.278178|14.892110|78.853813|0.107376|0.107402|0.091219|0.097508|0.500000| |2.137850|2.531256|2.590440|23.627674|3.565179|4.001270|6.160055|6.553114|11.835390|8.887786|17.816817|8.381215|6.132705|4.310425|3.785543|4.140837|5.779688|10.370844|110.052079|0.057853|0.057857|0.054757|0.064550|0.115480|0.500000| |1.684701|1.892938|1.879753|15.693913|2.412924|2.934183|3.947770|3.450509|5.794605|4.558044|6.387356|8.820440|17.757912|8.926082|5.600420|4.872668|5.623614|7.688345|219.852944|0.046381|0.046384|0.043417|0.047838|0.080959|0.170959|0.500000| |1.708591|1.844033|1.742854|13.659329|2.231338|2.897682|3.596641|2.762634|4.327383|3.466322|3.635060|4.965727|5.627130|8.902529|17.760238|8.953492|5.713547|7.453714|221.747356|0.048064|0.048069|0.043383|0.044135|0.080356|0.086711|0.123997|0.500000| |2.184465|2.384009|2.187304|17.149868|2.992228|3.921994|5.048713|3.679987|5.390103|4.721200|4.335616|5.586139|4.871982|5.607719|8.877613|17.749518|8.858476|12.316726|129.862684|0.061785|0.061795|0.054101|0.054113|0.121370|0.097171|0.106198|0.213499|0.500000| 3722.025179 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