Version2.4 2021-06-09T04:32:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 16-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1Cl)c2ccc(o2)C(=O)NC(=S)Nc3ccc(cc3)c4nc5cc(ccc5o4)OC C59331574 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1Cl)c2ccc(o2)C(=O)NC(=S)Nc3ccc(cc3)c4nc5cc(ccc5o4)OC C01[X(C27H20Cl1N3O4S1)] 162 C1 588 COc1ccc2c(c1)nc(o2)c1ccc(cc1)NC(=S)NC(=O)c1ccc(o1)c1ccc(c(c1)Cl)C COc1ccc2c(c1)nc(o2)c1ccc(cc1)NC(=S)NC(=O)c1ccc(o1)c1ccc(c(c1)Cl)C COc1ccc2oc(nc2c1)c3ccc(NC(=S)NC(=O)c4oc(cc4)c5ccc(C)c(Cl)c5)cc3 InChIKey=MWBYKWJTMURTOA-UHFFFAOYSA-N InChI=1S/C27H20ClN3O4S/c1-15-3-4-17(13-20(15)28)22-11-12-24(34-22)25(32)31-27(36)29-18-7-5-16(6-8-18)26-30-21-14-19(33-2)9-10-23(21)35-26/h3-14H,1-2H3,(H2,29,31,32,36) InChI=1/C27H20ClN3O4S/c1-15-3-4-17(13-20(15)28)22-11-12-24(34-22)25(32)31-27(36)29-18-7-5-16(6-8-18)26-30-21-14-19(33-2)9-10-23(21)35-26/h3-14H,1-2H3,(H2,29,31,32,36)/f/h29,31H Cc1ccc(cc1Cl)c2ccc(o2)C(=O)NC(=S)Nc3ccc(cc3)c4nc5cc(ccc5o4)OC C01[X(C27H20Cl1N3O4S1)] 162 C01 588 COc1ccc2c(c1)nc(o2)c1ccc(cc1)NC(=S)NC(=O)c1ccc(o1)c1ccc(c(c1)Cl)C CO[C]1[CH][CH][C]2[C]([CH]1)N=C(O2)[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][C]([C]([CH]1)Cl)C CO[C]1[CH][CH][C]2OC(=N[C]2[CH]1)[C]3[CH][CH][C]([CH][CH]3)NC(=S)NC(=O)c4oc(cc4)[C]5[CH][CH][C](C)[C](Cl)[CH]5 InChIKey=MWBYKWJTMURTOA-UHFFFAOYSA-N InChI=1S/C27H20ClN3O4S/c1-15-3-4-17(13-20(15)28)22-11-12-24(34-22)25(32)31-27(36)29-18-7-5-16(6-8-18)26-30-21-14-19(33-2)9-10-23(21)35-26/h3-14H,1-2H3,(H2,29,31,32,36) InChI=1/C27H20ClN3O4S/c1-15-3-4-17(13-20(15)28)22-11-12-24(34-22)25(32)31-27(36)29-18-7-5-16(6-8-18)26-30-21-14-19(33-2)9-10-23(21)35-26/h3-14H,1-2H3,(H2,29,31,32,36)/f/h29,31H 3528.1323153398 -2353.8847452 1-A 45761.0984 134 454 588 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12.00000 12.00000 12.00000 12.00000 15.99491 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 9473.7461 77926.1452 85163.8460 1.00000 0.00142 0.00165 -0.00141 0.99996 -0.00838 -0.00166 0.00838 0.99996 1 0.00914 0.00111 0.00102 0.19050 0.02316 0.02119 13.15 16.36 20.24 33.01 42.62 44.63 72.34 77.96 80.33 106.60 115.25 136.07 145.86 189.57 215.11 222.12 241.09 267.00 279.96 289.73 310.91 340.75 372.97 387.64 401.69 425.13 435.17 458.62 501.86 512.20 527.57 550.27 574.28 627.30 641.28 658.66 664.77 681.67 687.80 704.46 709.83 728.88 809.74 820.77 837.31 844.78 858.27 915.09 932.44 943.82 982.54 995.55 1001.99 1011.72 1013.89 1081.84 1095.14 1113.42 1132.94 1141.23 1160.30 1189.15 1196.49 1207.45 1217.09 1289.18 1303.43 1311.65 1325.69 1329.96 1357.62 1360.48 1393.80 1402.54 1417.30 1467.50 1477.15 1480.97 1491.33 1493.89 1512.39 1551.86 1571.57 1571.80 1588.80 1603.30 1609.77 1611.84 1666.48 1674.98 1687.53 1712.20 1722.86 1730.32 1758.04 1765.22 1771.05 1847.54 1861.32 1866.58 1873.57 1874.72 1894.09 1910.40 1913.62 1919.61 1950.23 1958.46 1980.28 1990.08 2005.36 2045.13 2052.91 2081.80 2090.70 2098.43 2128.35 2158.34 2252.65 2259.43 2261.90 2317.21 2341.81 2343.80 2354.87 2376.48 2378.93 2387.84 2400.66 2415.17 2441.70 2466.90 2504.17 2531.32 2548.63 2589.89 2598.56 2605.20 2621.61 2625.31 2654.75 2902.22 4612.16 4629.50 4700.51 4715.88 4742.26 4786.31 4849.83 4851.30 4884.89 4896.15 4898.76 4898.81 4906.71 4912.99 4915.77 4920.80 4964.82 4992.01 5517.67 5543.54 0.452619 0.482077 0.483021 0.384879 -2353.432126 -2353.402669 -2353.401724 -2353.499866 3.291699D-04 MUNgauss RevisionA2.1 retrievium 09-Jun-2021 DUDE Cc1ccc(cc1Cl)c2ccc(o2)C(=O)NC(=S)Nc3ccc(cc3)c4nc5cc(ccc5o4)OC C59331574 RHF 6-31G(d) (6D,10F) C1 517.086306 |X|Y|Z| 200.962151 67.688526 28.170592 72.634302 30 6 7 8 25 3 2 |36.858105| |12.633538|36.858105| |7.551897|13.705785|36.858105| |5.005796|7.853643|13.782786|36.858105| |4.401311|6.754290|7.927802|13.714063|36.858105| |4.989962|7.848736|6.921588|7.968326|13.700521|36.858105| |7.494311|13.684289|8.047434|6.929808|7.936631|13.809828|36.858105| |6.181473|6.994600|4.772856|4.237878|4.775719|7.099642|10.906137|448.794386| |3.287121|4.443145|5.073932|7.652687|12.984087|7.693207|5.090072|29.683178|36.858105| |2.809221|3.599035|3.838955|5.048359|7.374314|6.116058|4.249289|27.350931|14.109113|36.858105| |2.381472|2.933920|3.197917|4.105459|5.173771|4.278275|3.278639|21.874315|8.558396|13.324379|36.858105| |2.438242|3.014105|3.440331|4.578501|5.359466|4.103603|3.228097|20.931018|8.738614|8.604380|14.199618|36.858105| |2.917588|3.767810|4.528210|6.722863|7.929943|5.218491|3.979257|24.196447|14.158967|8.636655|8.613406|14.054581|73.516695| |2.129427|2.543269|2.908193|3.672346|3.935302|3.164219|2.638752|17.597203|5.323419|5.185509|7.449577|12.893526|13.823182|36.858105| 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|1.151225|1.200057|1.309249|1.357212|1.277136|1.175417|1.145174|8.350576|1.302318|1.228691|1.285903|1.411314|2.534733|1.539460|2.674389|2.328745|1.929857|14.001164|2.878778|2.506447|2.639013|3.212514|3.903512|3.502552|2.794674|5.495648|10.275840|13.807221|36.858105| |1.083414|1.124580|1.217937|1.257341|1.189049|1.101916|1.076249|7.902055|1.210126|1.146190|1.196210|1.303871|2.339451|1.413539|2.463289|2.118989|1.735418|12.529665|2.575197|2.201938|2.350341|2.820952|3.238515|2.875313|2.382905|4.312810|6.975115|8.047487|13.701822|36.858105| |1.081532|1.123409|1.213522|1.253574|1.189632|1.104645|1.078029|7.930005|1.211762|1.148616|1.199349|1.306634|2.342260|1.416906|2.470727|2.123366|1.735302|12.421063|2.590298|2.214107|2.425766|2.944708|3.251264|2.783553|2.334544|4.302760|6.301510|6.928185|7.843983|13.632104|36.858105| |1.146802|1.197337|1.298396|1.347875|1.278800|1.182336|1.149692|8.418955|1.306676|1.234970|1.294067|1.418708|2.542453|1.548634|2.694333|2.341101|1.930014|13.703052|2.922995|2.544234|2.874710|3.631257|3.951613|3.196413|2.645411|5.458398|7.286420|7.868429|6.719576|7.847488|13.696225|36.858105| |1.226538|1.287815|1.408645|1.470755|1.388007|1.272504|1.233022|8.955054|1.422498|1.337696|1.407338|1.557421|2.793760|1.715435|2.972088|2.628242|2.204150|15.669272|3.383830|3.043941|3.449917|4.599650|5.397818|4.134605|3.242068|8.894529|11.546872|13.762168|7.934658|6.990692|8.112330|13.914654|36.858105| |1.317924|1.394803|1.535915|1.616972|1.524256|1.386838|1.336240|9.633645|1.570216|1.469603|1.554514|1.738509|3.117876|1.935954|3.338072|3.013553|2.571285|18.030633|4.052669|3.798412|4.549853|6.797201|7.924402|5.190002|3.961350|14.159983|11.696540|8.621143|5.412694|4.685540|5.194770|7.702337|13.981146|73.516695| |1.022372|1.056549|1.139143|1.171100|1.109204|1.032634|1.011569|7.462496|1.126050|1.069902|1.112980|1.205677|2.163072|1.298746|2.267946|1.930425|1.566036|11.348289|2.297019|1.929080|2.026951|2.363172|2.674157|2.457347|2.086592|3.358686|5.366162|5.332699|8.225781|14.092827|7.863557|5.172205|4.674271|6.260820|73.516695| |0.963862|0.992884|1.064232|1.090887|1.037435|0.971100|0.953064|7.071132|1.051753|1.002584|1.040575|1.121044|2.009555|1.201652|2.103032|1.773742|1.426525|10.303945|2.082871|1.726930|1.823543|2.098040|2.306350|2.117054|1.836901|2.804411|4.264269|4.011734|5.265765|7.993592|6.738673|4.516915|3.837969|5.353480|24.229035|36.858105| |17.566519|8.852386|5.882502|4.289909|3.943422|4.566583|6.648340|50.899322|3.035982|2.637373|2.253478|2.296648|4.820068|2.019724|3.214893|2.817225|1.861499|11.565153|2.602080|1.741999|1.657802|1.523801|1.468420|1.526715|1.662038|1.346258|1.753154|1.200394|1.123276|1.061880|1.064525|1.129795|1.203006|2.296950|1.781160|0.947716|0.500000| |17.567524|8.853060|5.878799|4.289163|3.944204|4.566582|6.652336|50.878159|3.038765|2.671434|2.263868|2.281388|4.757877|1.994721|3.188170|2.752288|1.818450|11.455013|2.502002|1.674982|1.573582|1.450213|1.413813|1.486812|1.621031|1.298446|1.704639|1.164214|1.094371|1.031225|1.027044|1.084439|1.157158|2.199683|1.736694|0.922331|0.302832|0.500000| |17.595288|8.895185|7.305688|4.776054|3.962389|4.169687|5.563818|36.782771|3.047700|2.591456|2.248550|2.342534|4.977405|2.082909|3.291356|2.956727|1.969302|12.221097|2.767747|1.860638|1.746269|1.608903|1.569069|1.651339|1.801633|1.435874|1.880706|1.279422|1.197578|1.124632|1.119943|1.186333|1.271317|2.425377|1.886722|0.998530|0.301260|0.301281|0.500000| |7.036584|8.951842|17.719651|8.969782|5.651960|4.977415|5.694453|31.534846|4.131209|3.243278|2.820521|3.081109|6.995237|2.707951|4.131149|3.958311|2.576529|15.440881|3.638510|2.374576|2.164400|1.948147|1.897268|2.035645|2.287141|1.695771|2.204871|1.473098|1.361826|1.263472|1.255035|1.340879|1.458138|2.820886|2.101065|1.101498|0.152894|0.152837|0.226231|0.500000| |4.095496|5.620637|8.947217|17.749650|8.907855|5.656251|4.984138|27.463776|7.037698|4.738566|4.157323|4.968609|13.381580|4.126563|5.866626|6.150203|3.672466|20.764752|4.994899|3.019757|2.636437|2.275944|2.190943|2.399324|2.833318|1.898675|2.437738|1.601306|1.460944|1.343642|1.335797|1.440983|1.585956|3.119556|2.215906|1.154707|0.099555|0.099605|0.114017|0.217153|0.500000| |4.085879|5.625211|4.980800|5.650580|8.876567|17.757118|8.981911|54.920630|7.066665|6.669875|4.481994|4.029894|8.491562|3.088105|4.850433|3.905252|2.383860|14.699112|3.113332|1.969623|1.835713|1.630406|1.548446|1.627617|1.831132|1.388830|1.790197|1.212480|1.124341|1.057448|1.062044|1.135798|1.217975|2.355682|1.764121|0.935709|0.108030|0.107887|0.096084|0.107999|0.123987|0.500000| |2.792912|3.528545|3.575907|4.418366|6.359496|6.225378|4.346401|29.420199|8.795603|17.811966|8.496360|5.861200|10.457973|4.068378|6.517755|4.639054|2.737978|17.236447|3.381503|2.097659|1.924990|1.692252|1.609126|1.707634|1.946332|1.432429|1.845477|1.242779|1.149846|1.077196|1.079507|1.155737|1.244818|2.415139|1.794882|0.949425|0.073234|0.075151|0.070448|0.083806|0.111415|0.212473|0.500000| 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