Version2.1 2021-01-07T19:47:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1c(cc(cc1Cl)Cl)C(=O)NC(=S)Nc2ccc(cc2)N3C(=O)c4ccccc4C3=O C22821724 RHF 6-31G(d) (6D,7F) COc1c(cc(cc1Cl)Cl)C(=O)NC(=S)Nc2ccc(cc2)N3C(=O)c4ccccc4C3=O C01[X(C23H15Cl2N3O4S1)] 138 C1 537 COc1c(Cl)cc(cc1C(=O)NC(=S)Nc1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)Cl COc1c(Cl)cc(cc1C(=O)NC(=S)Nc1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)Cl COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc2ccc(cc2)N3C(=O)c4ccccc4C3=O InChIKey=OMGUXHKUZLSEEP-UHFFFAOYSA-N InChI=1S/C23H15Cl2N3O4S/c1-32-19-17(10-12(24)11-18(19)25)20(29)27-23(33)26-13-6-8-14(9-7-13)28-21(30)15-4-2-3-5-16(15)22(28)31/h2-11H,1H3,(H2,26,27,29,33) InChI=1/C23H15Cl2N3O4S/c1-32-19-17(10-12(24)11-18(19)25)20(29)27-23(33)26-13-6-8-14(9-7-13)28-21(30)15-4-2-3-5-16(15)22(28)31/h2-11H,1H3,(H2,26,27,29,33)/f/h26-27H COc1c(cc(cc1Cl)Cl)C(=O)NC(=S)Nc2ccc(cc2)N3C(=O)c4ccccc4C3=O C01[X(C23H15Cl2N3O4S1)] 138 C01 537 COc1c(Cl)cc(cc1C(=O)NC(=S)Nc1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)Cl CO[C]1[C]([CH][C]([CH][C]1C(=O)NC(=S)N[C]1[CH][CH][C]([CH][CH]1)N1C(=O)[C]2[C]([CH][CH][CH][CH]2)C1=O)Cl)Cl CO[C]1[C](Cl)[CH][C](Cl)[CH][C]1C(=O)NC(=S)N[C]2[CH][CH][C]([CH][CH]2)N3C(=O)[C]4[CH][CH][CH][CH][C]4C3=O InChIKey=OMGUXHKUZLSEEP-UHFFFAOYSA-N InChI=1S/C23H15Cl2N3O4S/c1-32-19-17(10-12(24)11-18(19)25)20(29)27-23(33)26-13-6-8-14(9-7-13)28-21(30)15-4-2-3-5-16(15)22(28)31/h2-11H,1H3,(H2,26,27,29,33) InChI=1/C23H15Cl2N3O4S/c1-32-19-17(10-12(24)11-18(19)25)20(29)27-23(33)26-13-6-8-14(9-7-13)28-21(30)15-4-2-3-5-16(15)22(28)31/h2-11H,1H3,(H2,26,27,29,33)/f/h26-27H 3415.7325967794 -2659.016547 1-A 34483.6128 128 409 537 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.84578 -104.84497 -91.88624 -20.59851 -20.57030 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10.08827
3.6048 1.7738 -4.5627 6.0794 |XX|YY|ZZ|XY|XZ|YZ| -138.1170 -215.6252 -221.0371 2.1032 1.2225 8.7167
|XX|YY|ZZ|XY|XZ|YZ| 53.4761 -24.0321 -29.4440 2.1032 1.2225 8.7167
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3419.0425 3419.7358 3835.0992 3849.0221 7.7460 10.6849 8.9120 7.7506 12.3388 4.5567 10.2108 6.9524 5.6620 8.6210 8.3308 1.1808 4.5642 5.8638 5.1509 5.3915 7.6835 8.2570 10.9152 6.5330 6.5695 9.0108 4.8534 6.8847 7.6361 9.6770 7.5452 9.9602 7.7534 9.1672 8.4928 4.1692 6.5265 2.1774 3.1206 1.8981 4.7149 4.7715 6.3905 1.7503 2.4664 4.5361 7.3101 3.9333 7.8399 3.6615 7.4248 7.9137 6.0990 6.9169 4.6211 7.0274 5.9662 6.0253 6.4099 2.6195 4.0121 8.0484 8.7914 6.5313 6.5791 1.9092 4.5644 1.3304 4.4994 3.8682 3.9592 3.8891 1.3458 1.4718 2.4034 2.3552 1.4075 1.3633 1.3866 2.4020 2.8608 7.4906 1.3512 2.3093 2.2521 7.2010 2.7957 2.5452 4.0458 2.9837 2.8676 2.8179 1.2415 2.5888 1.1858 2.4677 1.9000 1.9545 2.0791 3.0079 2.2905 3.2717 3.2559 1.6290 3.4498 1.4986 7.0959 3.6815 2.7992 1.7709 2.3780 2.6020 1.0520 1.5093 1.2183 1.8157 2.1431 1.8040 7.3739 5.8147 5.7857 6.9517 6.4547 5.6190 13.0235 11.0064 12.9694 1.0318 1.1042 1.1095 1.0888 1.0921 1.0929 1.0936 1.0912 1.0954 1.0973 1.0951 1.0966 1.0944 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0.3259 0.4458 0.6727 2.0256 1.6174 0.9006 4.9839 2.5996 1.6946 0.8249 0.8906 3.2270 2.1375 0.1958 3.5954 4.5706 1.7361 0.9674 2.1125 2.1573 1.4937 2.6980 1.3760 8.2363 1.1159 23.5836 15.3741 11.2108 8.8712 1.6070 12.8423 4.4771 31.2619 1.7290 66.1089 24.7868 0.0097 3.1449 110.2263 27.7780 1.3388 8.9983 5.6453 7.2108 10.6848 4.7684 7.8871 4.4115 57.4944 0.0211 45.6676 19.8313 13.0943 25.4022 69.2101 64.7173 17.3005 38.3757 1.8941 48.7207 6.2969 15.2795 2.3952 49.5924 18.1292 26.8875 12.0739 0.1155 25.7226 8.7572 0.4299 3.2705 0.8578 0.6746 0.0343 8.0738 118.2744 0.0104 6.2411 12.7532 23.3641 58.6006 2.8324 39.6586 14.1145 22.7511 22.6696 0.7347 81.2594 10.2270 136.4527 207.6735 150.7999 245.0757 297.9127 198.3797 105.9901 24.1464 5.5314 334.4806 77.5066 897.4646 12.7000 8.2874 137.3419 14.5205 3.5269 4.7462 99.1129 28.7684 339.3752 983.9099 19.9540 16.5615 16.2098 4.2778 3.0176 5.3790 2.3014 765.2185 297.3250 85.2959 48.1779 28.8936 16.5123 2.8355 12.7997 14.5936 0.2154 9.5095 5.3552 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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 6 8 6 6 6 6 6 6 17 17 6 8 7 6 16 7 6 6 6 6 6 6 7 6 8 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 12.00000 15.99491 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
5794.4936 61778.8901 64481.6554 0.99999 0.00381 -0.00155 -0.00381 0.99999 -0.00285 0.00154 0.00285 0.99999 1 0.01495 0.00140 0.00134 0.31146 0.02921 0.02799 13.98 14.82 22.12 41.98 42.95 70.16 73.76 90.99 113.61 126.33 155.37 185.01 204.08 209.71 214.59 233.52 249.58 275.55 284.56 303.43 315.84 333.38 347.98 391.65 412.22 446.39 506.93 528.84 548.00 567.35 583.39 604.65 650.21 654.98 666.23 679.81 692.64 731.17 738.91 779.63 786.19 827.62 836.49 844.96 901.34 931.05 948.05 983.14 1009.09 1039.54 1062.76 1073.44 1085.49 1114.98 1135.72 1164.76 1186.96 1223.77 1230.38 1257.39 1262.10 1284.21 1309.95 1342.55 1344.26 1347.15 1380.01 1420.22 1459.74 1469.49 1493.65 1504.19 1550.83 1575.38 1582.77 1590.13 1611.51 1614.06 1640.00 1712.15 1722.43 1732.70 1735.87 1755.04 1779.64 1782.11 1799.27 1855.99 1859.40 1871.49 1873.77 1896.91 1906.70 1907.07 1918.41 1971.34 1991.49 2035.19 2047.62 2057.83 2087.92 2102.90 2228.26 2235.67 2265.78 2300.73 2353.32 2363.06 2366.60 2384.29 2384.80 2421.18 2439.74 2479.01 2536.44 2575.34 2575.96 2597.77 2608.97 2623.31 2883.78 2923.27 2973.17 4672.67 4796.03 4834.79 4852.03 4857.81 4874.29 4888.97 4893.64 4896.62 4900.92 4913.97 4919.24 4920.24 5517.85 5537.88 0.368510 0.396026 0.396970 0.304050 -2658.648037 -2658.620521 -2658.619577 -2658.712497 3.116552D-04
MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE COc1c(cc(cc1Cl)Cl)C(=O)NC(=S)Nc2ccc(cc2)N3C(=O)c4ccccc4C3=O C22821724 RHF 6-31G(d) (6D,10F) C1 499.016033 |X|Y|Z| 30.885432 48.787703 176.492106
64.307720 25 6 7 22 3
|36.858105| |13.383046|73.516695| |8.064909|25.209978|36.858105| |5.819504|14.257833|13.668123|36.858105| |4.223004|9.299686|7.880816|13.736346|36.858105| |3.825517|8.209315|6.844207|7.961122|13.796941|36.858105| |4.274449|9.284537|7.874981|6.875334|7.941986|13.801442|36.858105| |5.945138|14.214965|13.695707|7.971937|6.899798|7.987719|13.772313|36.858105| |5.481300|11.377879|7.021646|4.767482|4.237732|4.794945|7.088637|10.977908|448.794386| |2.851537|5.775572|4.212934|4.768892|7.042878|10.958063|7.053665|4.779597|28.451462|448.794386| |5.447083|11.960355|7.582501|12.633439|7.623081|5.053684|4.452624|5.042481|29.279241|29.421807|36.858105| |6.003456|11.295917|6.271983|8.040287|5.561879|4.117447|3.798995|4.370881|27.167261|25.186232|16.099188|73.516695| |4.050587|8.855393|5.446487|7.919339|6.401533|4.446305|3.824304|4.096034|24.976889|27.879293|13.724620|14.849108|53.358707| 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|1.530172|2.867640|1.590653|1.723838|1.664393|1.499683|1.409335|1.446386|10.607827|11.379339|1.945999|3.417235|2.997346|2.590002|18.774041|3.981141|3.727534|3.978240|5.290955|7.639155|6.201081|4.329587|18.538190|36.858105| |1.592949|2.963958|1.627746|1.757009|1.676691|1.505097|1.420967|1.470309|10.812101|11.312672|2.003700|3.564020|3.059844|2.657131|19.541822|4.029151|3.726052|3.790250|4.709916|6.559445|6.222470|4.468405|11.247342|16.068405|73.516695| |1.369257|2.557842|1.425147|1.534460|1.495588|1.363832|1.285334|1.311041|9.682715|10.467458|1.702754|2.984646|2.590043|2.183672|15.791980|3.304707|2.964588|3.202213|4.104438|5.168297|4.313936|3.299371|11.262011|12.791077|14.051202|36.858105| |1.270576|2.354601|1.307304|1.396145|1.359298|1.247943|1.183166|1.208284|8.995863|9.594888|1.539389|2.717811|2.306296|1.917048|13.962496|2.848550|2.476419|2.623076|3.191449|3.812432|3.398109|2.735315|7.097939|7.334443|10.894292|13.827617|36.858105| |1.172266|2.172118|1.211324|1.289858|1.264620|1.169895|1.110357|1.128282|8.429335|9.068069|1.406728|2.474946|2.096979|1.720396|12.465985|2.542465|2.170628|2.313301|2.765545|3.163689|2.825074|2.347717|5.624660|5.010347|7.585070|8.070639|13.708455|36.858105| |1.155996|2.153468|1.208848|1.290807|1.275188|1.182999|1.119131|1.130662|8.426209|9.233635|1.399086|2.442121|2.095838|1.712821|12.299918|2.544938|2.171319|2.351500|2.829651|3.163979|2.762188|2.311152|5.624783|4.530569|6.608625|6.960907|7.864098|13.691032|36.858105| |1.229631|2.307139|1.301004|1.398607|1.386461|1.281030|1.205098|1.214254|8.988115|10.008413|1.519275|2.631922|2.303236|1.895978|13.502591|2.855656|2.478528|2.741168|3.404777|3.813526|3.188896|2.622305|7.098616|5.223411|7.135471|7.911669|6.733177|7.864391|13.708741|36.858105| |1.343763|2.527810|1.421161|1.536063|1.513016|1.384537|1.298876|1.314745|9.677958|10.722170|1.689407|2.928178|2.587958|2.168449|15.462338|3.310122|2.966373|3.305090|4.321485|5.169691|4.101097|3.200927|11.263557|8.189350|9.745868|13.821252|7.911661|6.961009|8.070425|13.827162|36.858105| |1.472128|2.797788|1.581367|1.727711|1.705635|1.547123|1.439835|1.454760|10.596880|11.950779|1.913076|3.279696|2.992054|2.548156|17.885287|3.997129|3.733586|4.339154|6.211024|7.647397|5.296553|3.983703|18.554866|8.224629|9.803085|8.190726|5.223950|4.530871|5.010382|7.334193|12.792632|36.858105| |1.471971|2.818059|1.608355|1.765234|1.762953|1.604070|1.484434|1.487673|10.788148|12.503469|1.935291|3.277614|3.049180|2.571283|17.727296|4.061808|3.737906|4.482914|6.229277|6.568727|4.722729|3.803170|11.251006|5.512861|7.448407|5.481396|4.013361|3.717116|4.266279|6.127416|7.902673|16.057367|73.516695| |17.657018|16.430485|7.130784|6.040078|4.371835|3.798790|4.011958|5.175273|35.677036|22.998789|6.174073|13.678998|5.906418|3.596051|24.043519|4.117437|2.523204|2.243494|1.954890|1.876950|2.030249|2.363971|2.250968|1.579844|2.932649|1.408494|1.305714|1.201459|1.182690|1.258281|1.378803|1.511840|2.680796|0.500000| |17.608045|16.376213|7.151666|5.070511|3.964772|3.812648|4.472292|6.265878|51.809161|23.071404|4.441993|8.395302|4.678736|2.863150|18.753522|3.449273|2.153301|1.937830|1.712999|1.654459|1.781714|2.041347|2.009287|1.410926|2.599738|1.273398|1.186673|1.100971|1.087996|1.154411|1.253628|1.366806|2.436618|0.297684|0.500000| |17.660449|16.889047|5.903286|4.616238|3.504219|3.199977|3.532741|4.676775|37.513605|19.925219|4.617766|9.144073|4.992084|3.129562|20.288159|3.803743|2.372293|2.080978|1.840051|1.804126|1.982954|2.298091|2.178234|1.538619|2.865346|1.374969|1.280057|1.178358|1.157050|1.226524|1.341741|1.463303|2.586057|0.299305|0.299780|0.500000| |3.574319|7.507592|5.619891|8.903814|17.741335|8.936877|5.653320|4.967786|27.460909|53.802361|7.069982|9.376381|9.149597|4.945213|29.825223|5.547410|3.216706|3.067823|2.517499|2.236515|2.291752|2.685498|2.622129|1.748568|3.114860|1.568857|1.418540|1.319197|1.334458|1.458079|1.594508|1.810069|3.343612|0.105336|0.092683|0.085020|0.500000| |3.633167|7.506860|5.625928|4.957315|5.648803|8.916354|17.769342|8.935015|54.351550|53.724777|3.560452|5.580662|4.304302|2.577644|16.215188|3.241418|2.028893|1.908546|1.679082|1.574755|1.640378|1.852150|1.920810|1.313847|2.348995|1.207001|1.115618|1.051990|1.062156|1.140745|1.222283|1.347607|2.473633|0.094236|0.108473|0.086054|0.124282|0.500000| |3.769691|8.567450|5.483351|7.759428|6.832038|4.829257|4.102528|4.294156|25.903470|30.185853|9.397627|10.901841|26.015839|9.357835|38.553499|10.933047|5.057124|4.233489|3.253036|2.928936|3.163693|4.043652|3.273799|2.146289|3.847983|1.870647|1.662437|1.520901|1.531157|1.690081|1.889659|2.195466|4.030315|0.107554|0.091000|0.095081|0.196033|0.094020|0.500000| |3.006997|6.386628|3.629617|4.281088|3.857472|3.140983|2.855258|3.022240|20.257344|21.515267|5.286618|7.875235|11.083278|9.502088|38.422356|26.006337|9.262211|6.014989|4.388811|4.076655|4.756944|7.078279|4.270650|2.726183|4.891574|2.295505|1.993098|1.791068|1.797147|2.010258|2.308193|2.762039|5.021259|0.085019|0.072886|0.081003|0.111354|0.069390|0.246081|0.500000| |2.161331|4.243623|2.504748|2.986252|3.016314|2.540067|2.225188|2.216634|15.077900|19.233606|3.511231|5.693830|6.207821|6.103255|40.874435|9.736042|8.930466|17.756868|8.934573|5.650835|4.955257|5.655827|5.682702|3.351692|5.678736|2.818017|2.359922|2.121455|2.173984|2.515965|2.943735|3.745656|7.080208|0.063235|0.054615|0.057531|0.095300|0.055767|0.124236|0.154037|0.500000| |1.735271|3.325173|1.916170|2.172642|2.173235|1.916364|1.734249|1.736212|12.269289|14.796735|2.468067|4.176484|4.008434|3.618521|26.143480|5.677432|5.659561|8.947528|17.766802|8.919078|5.650633|4.964160|9.782065|4.986085|7.616420|4.149179|3.231596|2.858060|2.987524|3.660351|4.574532|6.613584|12.486249|0.050287|0.044409|0.047099|0.066108|0.044449|0.080601|0.100996|0.215549|0.500000| |1.879261|3.597353|1.961461|2.120708|1.992608|1.769379|1.673214|1.749196|12.773720|13.044527|2.442730|4.236469|3.880345|3.413226|22.783293|5.695005|5.653039|4.955971|5.647567|8.925014|17.766152|8.928246|9.771798|6.596274|12.500130|4.556077|3.645341|2.976489|2.848649|3.222077|4.136316|4.981738|7.625547|0.053376|0.047285|0.053008|0.057390|0.042836|0.077547|0.111608|0.107627|0.124254|0.500000| |2.465545|4.863292|2.609822|2.857938|2.582265|2.223660|2.099541|2.243489|16.039661|15.777528|3.448287|5.872881|5.772799|5.273555|30.915952|9.840128|8.929231|5.651317|4.960787|5.656481|8.926961|17.721338|5.682319|3.739724|7.069482|2.937993|2.509854|2.169302|2.117951|2.357290|2.815019|3.353349|5.691016|0.069924|0.060344|0.069609|0.073571|0.052642|0.113781|0.201612|0.124350|0.107722|0.215411|0.500000| |1.275994|2.351078|1.297872|1.380843|1.336397|1.226086|1.166631|1.196828|8.939721|9.381802|1.527578|2.717671|2.272179|1.887257|13.851626|2.779707|2.395464|2.491217|2.962691|3.533728|3.272571|2.669442|6.204530|6.575170|11.346362|8.897673|17.740601|8.830734|5.598424|4.880807|5.631378|4.268231|6.030333|0.036470|0.033072|0.035851|0.038602|0.030539|0.045230|0.054026|0.062291|0.081903|0.099134|0.069055|0.500000| |1.112181|2.051437|1.141894|1.210240|1.185732|1.101188|1.048911|1.066603|8.006644|8.542343|1.315010|2.322255|1.944271|1.583232|11.504156|2.318763|1.951066|2.058846|2.407039|2.711375|2.478020|2.102904|4.606419|4.042774|6.485460|5.702267|8.919102|17.724694|8.928716|5.625118|4.998313|3.609307|5.467155|0.031641|0.029093|0.031107|0.034252|0.027672|0.039128|0.045528|0.052902|0.068768|0.072703|0.054658|0.212911|0.500000| |1.088092|2.024070|1.138261|1.211616|1.201121|1.120543|1.061976|1.070138|8.001950|8.788972|1.304102|2.275180|1.942675|1.572905|11.277344|2.322056|1.951946|2.106554|2.482059|2.711694|2.404412|2.057233|4.606534|3.609105|5.467442|4.998254|5.624983|8.928674|17.724594|8.918970|5.702108|4.042706|6.485038|0.030872|0.028555|0.030229|0.034865|0.028097|0.039527|0.045755|0.054783|0.072960|0.068561|0.052819|0.123606|0.216749|0.500000| |1.205628|2.269778|1.287073|1.385025|1.382768|1.282863|1.204354|1.207078|8.926284|10.093702|1.493471|2.571754|2.267007|1.852271|13.088694|2.791306|2.398779|2.676595|3.279676|3.535165|2.961463|2.491924|6.205126|4.267708|6.030662|5.631258|4.880789|5.598645|8.831299|17.740378|8.897108|6.574186|11.344980|0.034207|0.031528|0.033294|0.040472|0.031743|0.046521|0.054811|0.069249|0.099535|0.081706|0.062249|0.106327|0.123610|0.212922|0.500000|
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