Version2.1 2021-01-12T19:29:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 21-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1)C(=O)Nc2ccc(cc2)NC(=S)NC(=O)c3ccc(c(c3)OC)OC C00881603 RHF 6-31G(d) (6D,7F) Cc1cccc(c1)C(=O)Nc2ccc(cc2)NC(=S)NC(=O)c3ccc(c(c3)OC)OC C01[X(C24H23N3O4S1)] 159 C1 530 COc1cc(ccc1OC)C(=O)NC(=S)Nc1ccc(cc1)NC(=O)c1cccc(c1)C COc1cc(ccc1OC)C(=O)NC(=S)Nc1ccc(cc1)NC(=O)c1cccc(c1)C COc1ccc(cc1OC)C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(C)c3)cc2 InChIKey=HDENGTSMODNKLK-UHFFFAOYSA-N InChI=1S/C24H23N3O4S/c1-15-5-4-6-16(13-15)22(28)25-18-8-10-19(11-9-18)26-24(32)27-23(29)17-7-12-20(30-2)21(14-17)31-3/h4-14H,1-3H3,(H,25,28)(H2,26,27,29,32) InChI=1/C24H23N3O4S/c1-15-5-4-6-16(13-15)22(28)25-18-8-10-19(11-9-18)26-24(32)27-23(29)17-7-12-20(30-2)21(14-17)31-3/h4-14H,1-3H3,(H,25,28)(H2,26,27,29,32)/f/h25-27H Cc1cccc(c1)C(=O)Nc2ccc(cc2)NC(=S)NC(=O)c3ccc(c(c3)OC)OC C01[X(C24H23N3O4S1)] 159 C01 530 COc1cc(ccc1OC)C(=O)NC(=S)Nc1ccc(cc1)NC(=O)c1cccc(c1)C CO[C]1[CH][C]([CH][CH][C]1OC)C(=O)NC(=S)N[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]1[CH][CH][CH][C]([CH]1)C CO[C]1[CH][CH][C]([CH][C]1OC)C(=O)NC(=S)N[C]2[CH][CH][C]([CH][CH]2)NC(=O)[C]3[CH][CH][CH][C](C)[CH]3 InChIKey=HDENGTSMODNKLK-UHFFFAOYSA-N InChI=1S/C24H23N3O4S/c1-15-5-4-6-16(13-15)22(28)25-18-8-10-19(11-9-18)26-24(32)27-23(29)17-7-12-20(30-2)21(14-17)31-3/h4-14H,1-3H3,(H,25,28)(H2,26,27,29,32) InChI=1/C24H23N3O4S/c1-15-5-4-6-16(13-15)22(28)25-18-8-10-19(11-9-18)26-24(32)27-23(29)17-7-12-20(30-2)21(14-17)31-3/h4-14H,1-3H3,(H,25,28)(H2,26,27,29,32)/f/h25-27H 2907.5827875782 -1782.55314 1-A 36833.2463 118 412 530 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.87188 -20.59896 -20.59067 -20.54429 -20.53631 -15.61781 -15.61635 -15.60809 -11.38181 -11.36844 -11.36359 -11.31418 -11.30503 -11.29276 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0.7747 0.3802 0.6727 0.8451 0.6930 0.4353 0.6724 0.6465 0.5887 0.3810 0.2908 0.0966 0.1182 0.0480 0.8449 0.8557 0.8508 0.8559 0.6624 0.6373 0.6602 0.5727 0.8216 0.6161 0.5229 0.2178 0.4093 0.3477 0.3221 0.3832 0.3676 0.2535 0.2766 0.2799 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 6 6 6 6 6 6 6 8 7 6 6 6 6 6 6 7 6 16 7 6 8 6 6 6 6 6 6 8 6 8 6 1 1 1 1 1 1 1 1 1 1 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 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3627.1104 64696.3820 67076.7912 1.00000 0.00105 -0.00048 -0.00106 0.99976 -0.02192 0.00046 0.02192 0.99976 1 0.02388 0.00134 0.00129 0.49757 0.02790 0.02691 14.16 16.22 20.41 35.82 39.10 43.58 50.35 64.05 93.31 100.67 111.83 118.64 147.04 156.74 195.15 210.73 247.85 263.78 293.26 299.99 312.78 339.01 348.02 380.24 397.33 432.13 455.34 485.68 524.15 548.45 564.54 579.18 592.98 617.87 653.42 671.72 683.49 702.15 722.88 750.69 762.18 782.97 803.83 814.52 830.67 849.75 875.70 911.34 948.82 978.32 1003.33 1011.36 1036.48 1063.49 1094.81 1111.54 1140.05 1176.33 1197.09 1203.69 1224.23 1236.64 1301.58 1308.83 1330.04 1337.93 1346.10 1367.35 1400.86 1463.40 1466.48 1477.48 1514.63 1518.43 1524.33 1555.22 1562.69 1580.38 1586.18 1605.74 1606.49 1667.83 1693.99 1703.58 1730.67 1732.80 1742.27 1746.43 1811.25 1820.36 1832.78 1861.69 1862.02 1873.19 1884.05 1886.92 1896.14 1911.29 1925.92 1937.15 1942.31 1976.86 1987.68 2020.89 2030.88 2069.56 2094.79 2097.37 2104.03 2119.32 2248.75 2256.76 2275.14 2286.69 2346.18 2349.50 2356.51 2358.29 2375.93 2376.65 2386.47 2387.50 2392.07 2410.12 2434.39 2453.05 2463.38 2486.81 2567.19 2570.49 2584.65 2594.26 2611.56 2620.71 2812.64 2893.73 4611.02 4617.28 4619.19 4688.91 4708.94 4710.94 4729.67 4795.01 4799.18 4825.50 4825.77 4845.03 4859.42 4862.10 4871.53 4889.22 4891.69 4909.12 4941.82 4985.44 5512.56 5559.24 5602.10 0.466662 0.495490 0.496435 0.399427 -1782.086478 -1782.057650 -1782.056705 -1782.153713 3.253664D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE Cc1cccc(c1)C(=O)Nc2ccc(cc2)NC(=S)NC(=O)c3ccc(c(c3)OC)OC C00881603 RHF 6-31G(d) (6D,10F) C1 449.140928 |X|Y|Z| 185.736270 22.342354 42.849440 56.232872 24 6 7 21 3 |36.858105| |12.606502|36.858105| |7.551362|13.675110|36.858105| |5.014508|7.888004|13.785805|36.858105| |4.422804|6.812895|7.939290|13.742191|36.858105| |5.001585|7.873973|6.884244|7.945018|13.729974|36.858105| |7.548863|13.753652|7.987999|6.899521|7.930790|13.692969|36.858105| |3.816957|5.059072|4.463439|5.013597|7.497475|12.679790|7.707215|36.858105| |3.680057|4.540758|3.835637|4.032397|5.329107|8.072360|6.741963|15.888657|73.516695| |3.115860|3.973585|3.783067|4.463069|6.556004|7.876643|5.260854|13.954949|14.969948|53.358707| |2.573624|3.100891|2.957918|3.371035|4.450629|5.034995|3.885843|7.638631|11.661356|18.443107|36.858105| |2.399910|2.803152|2.621026|2.887598|3.648432|4.222292|3.487990|6.264729|11.696134|10.523489|13.710466|36.858105| |2.049641|2.331907|2.207680|2.407865|2.918168|3.239662|2.788686|4.313197|8.010971|6.989921|7.953359|13.751789|36.858105| |1.888446|2.142105|2.065507|2.270216|2.712902|2.906328|2.503740|3.674220|6.461144|6.192299|6.843672|7.901087|13.791039|36.858105| |1.969639|2.266390|2.218509|2.483264|2.997779|3.134938|2.639362|3.900884|6.457340|7.073083|7.902526|6.854340|7.978118|13.755934|36.858105| |2.272847|2.690247|2.638802|3.021140|3.809833|3.997974|3.206603|5.169158|7.973447|10.858267|13.670018|7.933444|6.927263|7.962467|13.817866|36.858105| |1.661016|1.849185|1.788823|1.941435|2.255835|2.388541|2.115726|2.891682|5.160701|4.618629|4.524971|5.136880|7.843723|13.345358|7.786537|5.142420|53.358707| |1.521639|1.687718|1.652033|1.797967|2.061914|2.138852|1.901399|2.518705|4.457404|3.971353|3.695933|4.049768|5.521966|7.687216|5.862187|4.192878|19.227079|36.858105| |1.514810|1.694552|1.684594|1.859787|2.132304|2.159156|1.894681|2.504303|4.343991|3.984700|3.616002|3.800576|4.740969|6.061446|5.388616|4.126285|9.746853|11.544905|388.023441| |1.391398|1.522824|1.486308|1.598089|1.804449|1.875545|1.698872|2.171277|3.886438|3.328587|2.979481|3.265038|4.238654|5.249693|4.262153|3.283083|11.534910|13.755702|50.378945|53.358707| 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|17.535834|8.843861|6.521866|4.533646|3.970579|4.351535|6.024520|3.425747|5.809750|3.947659|2.427294|2.246215|1.941799|1.812254|1.903357|2.186229|2.182139|1.469143|10.362025|1.835798|1.236420|2.158970|1.153909|1.152895|1.075839|1.013322|1.013610|1.076360|1.695198|0.942327|1.694851|0.941716|0.302169|0.301878|0.500000| |7.013602|8.904523|17.697121|8.947801|5.650857|4.956279|5.665819|3.564487|5.624975|4.258839|2.541971|2.283688|1.963849|1.854262|1.984469|2.315919|2.216178|1.515912|11.009373|1.870615|1.266431|2.235785|1.169727|1.159454|1.075602|1.014569|1.021270|1.091189|1.708085|0.954729|1.690573|0.934494|0.201097|0.141064|0.180640|0.500000| |4.092220|5.625380|8.930075|17.719535|8.921330|5.649537|4.966116|4.077439|5.984324|5.250131|3.042100|2.615949|2.229752|2.136092|2.349338|2.816455|2.512896|1.730753|12.878571|2.097950|1.418372|2.527071|1.290583|1.267349|1.163843|1.096711|1.111730|1.199546|1.853336|1.040744|1.814244|0.996048|0.110052|0.096111|0.106320|0.216054|0.500000| |3.539744|4.921615|5.656316|8.943027|17.718338|8.865520|5.630000|6.849737|8.696998|9.694630|4.885378|3.863071|3.101674|2.928608|3.305207|4.285452|3.281431|2.219390|16.637788|2.610098|1.727419|3.064458|1.544101|1.513531|1.368311|1.275854|1.294050|1.413015|2.132892|1.193838|2.087182|1.141985|0.090355|0.090167|0.090342|0.124520|0.216203|0.500000| |6.966865|8.907367|5.659047|4.968129|5.661559|8.970614|17.741890|7.270542|13.404951|6.674422|3.820085|3.577466|2.863270|2.527380|2.608986|3.112467|2.919249|1.910542|13.333185|2.337992|1.533876|2.643688|1.416923|1.426639|1.312822|1.216682|1.209910|1.296126|1.994862|1.099861|2.013027|1.119802|0.147327|0.219865|0.157216|0.124177|0.107789|0.124228|0.500000| 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