Version2.2 2021-02-18T12:16:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(cc1Cl)C2=C3[C@@H](N(C(=O)[C@@H]3N=N2)CCO)c4ccc(c(c4)Cl)Cl)O C09124567 RHF 6-31G(d) (6D,7F) Cc1cc(c(cc1Cl)C2=C3[C@@H](N(C(=O)[C@@H]3N=N2)CCO)c4ccc(c(c4)Cl)Cl)O C01[X(C20H16Cl3N3O3)] 129 C1 479 OCCN1C(=O)[C@H]2C(=C(N=N2)c2cc(Cl)c(cc2O)C)[C@@H]1c1ccc(c(c1)Cl)Cl OCCN1C(=O)[C@H]2C(=C(N=N2)c2cc(Cl)c(cc2O)C)[C@@H]1c1ccc(c(c1)Cl)Cl Cc1cc(O)c(cc1Cl)C2=C3[C@@H](N=N2)C(=O)N(CCO)[C@H]3c4ccc(Cl)c(Cl)c4 InChIKey=UAKJVAZKCXLWDW-MOPGFXCFSA-N InChI=1S/C20H16Cl3N3O3/c1-9-6-15(28)11(8-13(9)22)17-16-18(25-24-17)20(29)26(4-5-27)19(16)10-2-3-12(21)14(23)7-10/h2-3,6-8,18-19,27-28H,4-5H2,1H3/t18-,19+/m1/s1 InChI=1/C20H16Cl3N3O3/c1-9-6-15(28)11(8-13(9)22)17-16-18(25-24-17)20(29)26(4-5-27)19(16)10-2-3-12(21)14(23)7-10/h2-3,6-8,18-19,27-28H,4-5H2,1H3/t18-,19+/m1/s1 Cc1cc(c(cc1Cl)C2=C3[C@@H](N(C(=O)[C@@H]3N=N2)CCO)c4ccc(c(c4)Cl)Cl)O C01[X(C20H16Cl3N3O3)] 129 C01 479 OCCN1C(=O)[C@H]2C(=C(N=N2)c2cc(Cl)c(cc2O)C)[C@@H]1c1ccc(c(c1)Cl)Cl OCCN1C(=O)[C@H]2C(=C(N=N2)[C]2[CH][C]([C]([CH][C]2O)C)Cl)[C@@H]1[C]1[CH][CH][C]([C]([CH]1)Cl)Cl C[C]1[CH][C](O)[C]([CH][C]1Cl)C2=C3[C@@H](N=N2)C(=O)N(CCO)[C@H]3[C]4[CH][CH][C](Cl)[C](Cl)[CH]4 InChIKey=UAKJVAZKCXLWDW-MOPGFXCFSA-N InChI=1S/C20H16Cl3N3O3/c1-9-6-15(28)11(8-13(9)22)17-16-18(25-24-17)20(29)26(4-5-27)19(16)10-2-3-12(21)14(23)7-10/h2-3,6-8,18-19,27-28H,4-5H2,1H3/t18-,19+/m1/s1 InChI=1/C20H16Cl3N3O3/c1-9-6-15(28)11(8-13(9)22)17-16-18(25-24-17)20(29)26(4-5-27)19(16)10-2-3-12(21)14(23)7-10/h2-3,6-8,18-19,27-28H,4-5H2,1H3/t18-,19+/m1/s1 3340.1794687191 -2532.9820232 1-A 12545.5279 116 363 479 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.84329 -104.84289 -104.82991 -20.61062 -20.57982 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-0.35207 -0.34708 -0.31787 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08452 0.09990 0.10302 0.12362 0.13828 0.16260 0.18566 0.19471 0.19655 0.21403 0.21999 0.22995 0.24201 0.24749 0.26050 0.27269 0.27537 0.28233 0.28765 0.29222 0.29884 0.30843 0.30971 0.32054 0.32404 0.32753 0.33361 0.34706 0.35264 0.36572 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2.67125 2.67977 2.68826 2.69872 2.72089 2.72692 2.73910 2.75194 2.76540 2.78337 2.79497 2.81477 2.82522 2.85116 2.86124 2.88295 2.89450 2.91011 2.91463 2.92889 2.94645 2.95238 2.96520 2.97161 2.97642 2.98803 3.01277 3.02120 3.05521 3.07658 3.08814 3.09340 3.12181 3.13765 3.15043 3.15867 3.16548 3.18689 3.20387 3.21279 3.23398 3.24819 3.26889 3.31051 3.33796 3.37052 3.41557 3.47273 3.49945 3.53499 3.56740 3.66207 3.74643 3.81397 4.15074 4.17371 4.37925 4.42991 4.45428 4.48325 4.51239 4.51683 4.53388 4.57506 4.61110 4.62746 4.65966 4.66803 4.68444 4.69625 4.70604 4.75913 4.77032 4.80212 4.83534 4.88813 4.91047 4.91789 4.95124 5.12390 5.20314 5.23233 5.26223 10.94950 1.7421 3.9455 -4.6712 6.3578 |XX|YY|ZZ|XY|XZ|YZ| -188.5162 -207.9855 -176.0512 -18.0819 33.7401 2.0387 |XX|YY|ZZ|XY|XZ|YZ| 2.3348 -17.1345 14.7997 -18.0819 33.7401 2.0387 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 61.7108 45.3020 -5.0492 -16.2780 78.3792 -66.4272 -10.8132 31.9636 -49.0979 -32.9670 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2355.04 2361.10 2373.34 2417.92 2422.24 2536.21 2544.19 2590.47 2592.79 2626.81 2758.72 2887.13 4585.19 4626.55 4628.62 4632.94 4636.24 4661.73 4721.58 4745.41 4802.38 4825.27 4848.07 4893.15 4901.02 4907.02 5919.21 5923.87 0.356682 0.381653 0.382597 0.298157 -2532.625341 -2532.600371 -2532.599426 -2532.683867 2.832165D-04 MUNgauss RevisionA2.1 retrievium 18-Feb-2021 DUDE Cc1cc(c(cc1Cl)C2=C3[C@@H](N(C(=O)[C@@H]3N=N2)CCO)c4ccc(c(c4)Cl)Cl)O C09124567 RHF 6-31G(d) (6D,10F) C1 451.025725 |X|Y|Z| 82.025069 62.942017 43.077493 60.586969 20 6 7 17 3 |36.858105| |12.633561|36.858105| |7.575639|13.704970|36.858105| |5.013429|7.859173|13.766692|36.858105| |4.403970|6.760332|7.912188|13.670913|36.858105| |5.001596|7.890531|6.940275|7.990122|13.758526|36.858105| |7.508125|13.723214|8.026747|6.906665|7.906979|13.783404|36.858105| |6.164914|6.979415|4.760914|4.227098|4.764136|7.071464|10.891623|448.794386| |3.283487|4.436398|5.058935|7.626105|12.904955|7.658732|5.063445|29.565553|36.858105| |2.813169|3.607004|3.938901|5.290425|7.435690|5.799315|4.133369|26.248455|14.415615|36.858105| |2.617927|3.243465|3.455792|4.310699|5.433958|4.747392|3.667689|24.452695|7.173663|12.667240|36.858105| |2.467294|2.996321|3.071323|3.665391|4.628070|4.417965|3.472774|24.372526|5.737053|8.894353|17.542790|0.500000| |2.252978|2.708304|2.949946|3.631698|4.204333|3.601290|2.933794|19.945958|5.549708|8.414361|12.960585|0.251880|53.358707| |2.148860|2.579084|2.845858|3.553253|4.080664|3.409256|2.770455|18.776884|5.738493|8.168094|7.926886|0.176356|18.886178|36.858105| |1.927727|2.265314|2.502566|3.043983|3.343766|2.843190|2.387829|16.451775|4.391641|5.473381|5.377833|0.129242|11.342931|16.025444|73.516695| |2.373334|2.921885|3.205888|4.134485|5.138843|4.192262|3.231653|21.485109|8.503320|12.907081|7.849990|0.181299|11.208707|12.509954|13.882689|36.858105| |2.195617|2.654127|2.823925|3.489775|4.326197|3.802123|2.980470|20.602980|6.391689|8.793209|6.490497|0.173805|9.051276|9.032585|11.912778|17.500136|0.500000| |2.444160|3.019810|3.403658|4.479833|5.334369|4.161926|3.256975|21.235224|8.597816|8.223063|5.251995|0.125153|7.246900|7.283940|10.684007|13.101016|0.257953|53.358707| |2.875532|3.694323|4.272352|6.026225|7.544264|5.317432|3.994294|24.683195|13.135247|8.481995|5.140266|0.121211|6.407536|5.578977|8.158892|8.707264|0.184607|21.173523|53.358707| |2.005216|2.338203|2.511913|2.952994|3.268597|2.922777|2.493711|17.514731|3.934341|5.183436|7.449845|0.184571|17.900753|7.773462|11.918317|5.174541|0.129984|5.242413|4.734429|36.858105| |1.881053|2.162700|2.253337|2.576594|2.896068|2.720721|2.347829|17.091037|3.381394|4.373700|6.192942|0.187974|10.469784|5.491427|8.654201|4.292280|0.117467|4.432663|4.060947|12.516220|36.858105| |1.811751|2.085983|2.157183|2.475384|2.837939|2.690932|2.294993|16.880488|3.400507|4.449564|5.732477|0.187085|9.349632|5.719645|9.069778|4.681390|0.139011|4.716645|4.197833|8.028042|13.599596|73.516695| |2.926035|3.630915|3.872533|4.673927|5.496823|4.910656|4.003551|26.220990|5.933389|7.457208|12.548696|0.248478|10.397061|5.276186|7.284274|5.089611|0.120369|5.517007|5.783371|6.104441|5.178173|7.762317|36.858105| |2.984297|3.595832|3.593079|4.007973|4.657992|4.704062|4.066939|28.351585|4.591541|5.330053|7.562228|0.205243|7.116664|3.940252|5.746181|3.920901|0.099105|4.431391|4.681171|4.740170|4.614885|6.994772|13.758340|36.858105| |3.141811|3.638377|3.586087|3.755371|4.036519|4.138170|3.913914|27.879205|3.733436|4.009588|5.016869|0.133666|5.404613|3.173994|4.834125|3.133882|0.079586|3.731823|3.985316|3.795820|3.674422|5.580780|7.917736|13.764401|36.858105| |3.247621|3.718759|3.853933|3.977520|3.956427|3.831680|3.722073|25.463771|3.596017|3.719105|4.425640|0.111110|5.106187|3.072017|4.768802|2.980523|0.074161|3.654705|3.929233|3.608734|3.302111|4.997280|6.836426|7.943115|13.782879|36.858105| |3.174454|3.760127|4.211200|4.634037|4.437088|3.941790|3.673999|23.880223|4.144961|4.264493|5.011920|0.116732|6.000657|3.596487|5.549670|3.409487|0.081932|4.198244|4.518639|4.119726|3.493917|5.257412|7.914773|6.896766|7.957348|13.704133|36.858105| |3.013429|3.714632|4.222513|5.133760|5.306258|4.423439|3.801844|24.191361|5.428467|5.973257|7.539051|0.155880|8.662862|4.846497|7.068716|4.502150|0.103700|5.276850|5.617194|5.414288|4.269581|6.385526|13.727417|7.979454|6.898225|7.933182|13.785656|36.858105| |2.978464|3.372146|3.944288|4.168765|3.663590|3.204263|3.101826|20.376331|3.421757|3.373602|3.662299|0.087200|4.774994|3.079058|4.993424|2.896100|0.069950|3.750988|4.019908|3.360347|2.832931|4.363087|4.778368|4.236656|4.754088|6.972183|10.980858|7.099860|448.794386| |3.119743|3.301050|3.338459|3.225728|3.088899|3.069703|3.167714|22.809964|2.777838|2.797410|3.155511|0.081948|3.828407|2.414495|3.874007|2.354094|0.059751|2.975655|3.188239|2.777305|2.608434|4.036657|4.215264|4.784599|7.091979|10.991482|6.965672|4.747551|47.604764|448.794386| |3.884258|5.201978|7.969713|14.165682|8.139591|5.295447|4.643928|26.142134|6.864679|5.073860|4.165639|0.095895|5.153013|3.831485|5.967438|4.283541|0.097433|6.582394|8.562456|3.080283|2.595283|4.402582|4.404104|3.606691|3.381316|3.705251|4.598523|5.213903|36.152644|24.377019|73.516695| 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|7.058960|8.936473|17.696991|8.957091|5.640936|4.985325|5.684247|31.469847|4.120619|3.348921|3.012786|0.074641|3.629503|2.590003|4.137454|2.837607|0.069769|4.129207|5.017062|2.321781|2.076306|3.514898|3.379402|3.144552|3.221271|3.580396|3.945953|3.806839|32.184312|26.144962|12.856812|0.153039|0.153477|0.227305|0.500000| |4.085929|5.637838|4.989565|5.670334|8.951182|17.750238|8.959436|54.540298|7.087674|6.005768|4.960340|0.136408|4.999937|3.467564|5.100317|4.354973|0.114551|5.646678|6.871479|2.977791|2.853288|5.133016|4.807362|4.756705|4.001933|3.534086|3.554191|4.053803|22.976606|22.781529|7.586455|0.108033|0.107873|0.096130|0.108117|0.500000| |1.848025|2.133884|2.307500|2.700825|2.932269|2.607290|2.248921|15.865549|3.535766|4.465597|5.588814|0.140677|12.740731|7.736335|14.333043|4.863956|0.123995|5.118750|4.490938|17.660941|8.888130|12.596749|4.659316|3.754126|3.150796|3.074348|3.520561|4.426400|24.528293|19.766760|5.117772|0.047850|0.050636|0.049791|0.059978|0.073413|0.500000| 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