Version2.1 2020-12-18T10:00:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(cc(c1)OCC(=O)Oc2ccc3c(c2)OC(=C([C@@H]3c4cccc(c4)Cl)C#N)N)C C38651227 RHF 6-31G(d) (6D,7F) Cc1cc(cc(c1)OCC(=O)Oc2ccc3c(c2)OC(=C([C@@H]3c4cccc(c4)Cl)C#N)N)C C01[X(C26H21Cl1N2O4)] 156 C1 541 N#CC1=C(N)Oc2c([C@H]1c1cccc(c1)Cl)ccc(c2)OC(=O)COc1cc(C)cc(c1)C N#CC1=C(N)Oc2c([C@H]1c1cccc(c1)Cl)ccc(c2)OC(=O)COc1cc(C)cc(c1)C Cc1cc(C)cc(OCC(=O)Oc2ccc3[C@@H](c4cccc(Cl)c4)C(=C(N)Oc3c2)C#N)c1 InChIKey=BYKYMJJIRSDKIP-RUZDIDTESA-N InChI=1S/C26H21ClN2O4/c1-15-8-16(2)10-20(9-15)31-14-24(30)32-19-6-7-21-23(12-19)33-26(29)22(13-28)25(21)17-4-3-5-18(27)11-17/h3-12,25H,14,29H2,1-2H3/t25-/m1/s1 InChI=1/C26H21ClN2O4/c1-15-8-16(2)10-20(9-15)31-14-24(30)32-19-6-7-21-23(12-19)33-26(29)22(13-28)25(21)17-4-3-5-18(27)11-17/h3-12,25H,14,29H2,1-2H3/t25-/m1/s1 Cc1cc(cc(c1)OCC(=O)Oc2ccc3c(c2)OC(=C([C@@H]3c4cccc(c4)Cl)C#N)N)C C01[X(C26H21Cl1N2O4)] 156 C01 541 N#CC1=C(N)Oc2c([C@H]1c1cccc(c1)Cl)ccc(c2)OC(=O)COc1cc(C)cc(c1)C N#CC1=C(N)O[C]2[C]([CH][CH][C]([CH]2)OC(=O)CO[C]2[CH][C]([CH][C]([CH]2)C)C)[C@H]1[C]1[CH][CH][CH][C]([CH]1)Cl C[C]1[CH][C](C)[CH][C]([CH]1)OCC(=O)O[C]2[CH][CH][C]3[C]([CH]2)OC(=C(C#N)[C@@H]3[C]4[CH][CH][CH][C](Cl)[CH]4)N InChIKey=BYKYMJJIRSDKIP-RUZDIDTESA-N InChI=1S/C26H21ClN2O4/c1-15-8-16(2)10-20(9-15)31-14-24(30)32-19-6-7-21-23(12-19)33-26(29)22(13-28)25(21)17-4-3-5-18(27)11-17/h3-12,25H,14,29H2,1-2H3/t25-/m1/s1 InChI=1/C26H21ClN2O4/c1-15-8-16(2)10-20(9-15)31-14-24(30)32-19-6-7-21-23(12-19)33-26(29)22(13-28)25(21)17-4-3-5-18(27)11-17/h3-12,25H,14,29H2,1-2H3/t25-/m1/s1 3130.7127653645 -1864.6416686 1-A 28163.3349 120 421 541 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82400 -20.65041 -20.63956 -20.60207 -20.57433 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0.3476 0.3164 0.4286 0.2555 0.8348 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 6 6 6 6 6 6 6 8 6 6 8 8 6 6 6 6 6 6 8 6 6 6 1 6 6 6 6 6 6 17 6 7 7 6 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 15.99491 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 14.00307 14.00307 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 7610.2498 46905.2482 49144.6670 0.99999 -0.00284 -0.00231 0.00280 0.99981 -0.01907 0.00237 0.01906 0.99982 1 0.01138 0.00185 0.00176 0.23715 0.03848 0.03672 10.84 16.26 24.12 33.32 39.63 52.73 71.46 76.13 83.45 90.17 92.89 134.28 170.23 182.65 200.68 229.96 261.95 289.61 296.07 322.53 335.94 356.18 360.31 384.80 412.27 420.49 443.21 459.82 516.14 534.83 561.43 569.31 588.14 644.28 655.41 704.01 711.62 722.80 743.28 765.69 782.61 802.23 835.10 837.86 874.26 887.93 919.82 925.66 939.18 955.60 964.64 1007.84 1023.57 1034.70 1075.86 1104.80 1107.72 1123.14 1157.85 1199.43 1205.15 1267.13 1305.42 1333.84 1357.97 1358.49 1385.47 1404.48 1416.13 1430.55 1470.96 1484.79 1490.03 1492.07 1518.85 1525.83 1539.60 1564.68 1570.28 1600.55 1607.50 1636.23 1657.15 1679.22 1684.16 1685.26 1719.33 1735.28 1743.95 1760.67 1780.27 1796.84 1829.29 1846.56 1853.71 1859.00 1877.85 1890.84 1894.14 1914.13 1935.26 1939.45 2006.93 2009.56 2062.20 2063.49 2081.42 2088.26 2125.38 2129.55 2250.96 2251.95 2257.45 2291.42 2293.42 2302.32 2302.59 2331.69 2346.59 2347.86 2368.97 2373.44 2374.90 2385.13 2421.62 2550.56 2561.50 2591.20 2591.71 2602.89 2612.52 2632.10 2661.12 2982.81 3693.92 4607.95 4609.01 4611.86 4627.02 4682.68 4687.16 4688.69 4727.60 4729.41 4823.00 4838.97 4858.97 4866.46 4867.26 4874.41 4884.16 4896.71 4899.44 4939.47 5498.79 5668.84 0.446540 0.475087 0.476032 0.379972 -1864.195129 -1864.166581 -1864.165637 -1864.261697 3.221868D-04 MUNgauss RevisionA2.0 retrievium 18-Dec-2020 DUDE Cc1cc(cc(c1)OCC(=O)Oc2ccc3c(c2)OC(=C([C@@H]3c4cccc(c4)Cl)C#N)N)C C38651227 RHF 6-31G(d) (6D,10F) C1 460.118985 |X|Y|Z| 51.940107 40.702915 154.300941 68.838644 26 6 8 23 3 |36.858105| |12.607835|36.858105| |7.565528|13.831245|36.858105| |4.998777|7.877323|13.604359|36.858105| |4.439542|6.852310|7.959787|13.843799|36.858105| |5.039842|7.931021|6.904730|7.928585|13.652393|36.858105| |7.581289|13.604390|7.941741|6.832076|7.909009|13.821910|36.858105| |3.863007|5.184301|4.634189|5.300164|8.213900|14.058276|7.875447|73.516695| |3.680777|4.514087|3.810227|3.997495|5.285613|8.047514|6.751383|24.503858|36.858105| |2.848665|3.341705|2.987717|3.204107|4.095413|5.234903|4.419539|14.403041|12.599844|36.858105| |2.552136|3.012947|2.806483|3.110371|4.002211|4.713918|3.819674|12.600565|7.901272|16.198199|73.516695| |2.645203|2.958007|2.608786|2.702072|3.271374|4.082371|3.775407|9.658387|8.244363|14.174992|15.138553|73.516695| |2.221604|2.439684|2.206233|2.294726|2.712050|3.200816|2.971325|7.185150|5.239600|8.018285|12.314013|24.593340|36.858105| |2.068505|2.223324|2.011067|2.064404|2.384020|2.773830|2.646601|5.943670|4.189572|5.515129|8.743181|14.385831|13.749697|36.858105| |1.799975|1.917861|1.761749|1.811973|2.060927|2.331443|2.226539|4.870283|3.251533|4.098280|6.973334|9.363182|7.998368|13.825775|36.858105| |1.680005|1.798970|1.672804|1.735959|1.973328|2.196548|2.072553|4.586454|2.976182|3.781019|6.755509|8.144602|6.844551|7.872336|13.679319|36.858105| |1.766429|1.916226|1.786894|1.872994|2.156167|2.402971|2.229025|5.118849|3.315002|4.399202|8.110930|9.283294|8.043382|6.938467|8.056764|13.810894|36.858105| |2.018330|2.221925|2.050337|2.158582|2.538829|2.900247|2.652341|6.424658|4.332191|6.336968|11.436007|14.080144|13.858989|7.925755|6.889212|7.846896|13.749276|36.858105| |1.633157|1.771704|1.673865|1.764527|2.015287|2.198940|2.031193|4.608367|2.873069|3.655930|6.962518|7.162636|5.314551|4.631127|5.226625|7.912895|13.903786|8.199030|73.516695| |1.470290|1.578472|1.498879|1.571714|1.768363|1.907545|1.782004|3.907487|2.403254|2.931713|5.510669|5.702142|4.049245|3.838973|4.575225|6.860851|8.133625|5.351990|25.406396|36.858105| |1.409264|1.500248|1.420556|1.479111|1.652373|1.785463|1.685537|3.623951|2.241526|2.694774|4.972968|5.330999|3.801844|3.896300|5.021228|7.690967|6.908117|4.605713|14.381886|14.159585|36.858105| |1.482261|1.573353|1.477175|1.529826|1.713114|1.872809|1.778734|3.817838|2.406705|2.915578|5.273225|5.965392|4.427675|4.993534|7.500481|12.539050|7.528242|4.985041|11.645662|7.562002|12.560595|36.858105| |1.450038|1.523708|1.424179|1.462010|1.624465|1.781081|1.713778|3.589073|2.274137|2.688870|4.752802|5.570751|4.013954|4.652633|6.835425|8.994989|5.918089|4.314133|9.258938|5.937362|8.966921|17.537165|0.500000| |1.408966|1.495927|1.414122|1.468390|1.637067|1.771636|1.678933|3.584546|2.223247|2.655916|4.866653|5.269914|3.743877|4.321520|6.106814|7.518056|5.275765|3.980084|8.427271|5.301196|7.530720|12.457503|0.250265|36.858105| |1.323632|1.391397|1.315069|1.355377|1.495002|1.613200|1.546579|3.213627|1.985762|2.304466|4.156581|4.560076|3.111137|3.647296|4.888351|5.256522|3.928990|3.180896|6.380996|3.992012|5.375504|7.533680|0.207791|13.755187|36.858105| |1.257545|1.321171|1.256247|1.296467|1.422507|1.521525|1.457830|3.006345|1.832903|2.097776|3.808406|4.061048|2.685667|3.097742|3.869371|3.979347|3.193000|2.707509|5.276569|3.232022|4.036708|4.997908|0.134537|7.906223|13.719174|36.858105| 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|3.858611|4.583912|3.759635|3.800743|4.779106|7.060659|6.764328|16.491797|17.545319|9.000041|11.015127|13.296102|4.945622|4.272975|3.271891|2.895487|3.103437|3.912965|4.722930|2.263235|2.154916|2.356327|0.062399|2.206543|1.995669|1.853151|1.869818|2.041781|2.236014|15.924408|1.856208|2.274499|2.776908|2.974895|0.111289|0.104350|0.088778|0.087005|0.120731|0.225094|0.301629|0.500000| |2.179982|2.321289|2.075742|2.105483|2.415616|2.841316|2.766536|5.987218|4.278890|5.229117|7.967483|13.247582|8.939583|17.747875|8.892970|5.608882|4.988408|5.654976|6.530090|3.164791|3.246098|4.069556|0.109275|3.726039|3.316225|2.906326|2.803844|3.044924|3.519077|21.449406|2.661249|3.151769|3.563890|1.839965|0.063414|0.060893|0.053992|0.051965|0.066274|0.085339|0.111226|0.128711|0.500000| |1.704130|1.796189|1.652812|1.688770|1.897373|2.129888|2.058289|4.357179|2.864408|3.444789|5.857230|7.568457|5.677388|8.974105|17.721771|8.937952|5.702992|4.960782|7.479482|3.945113|4.553000|6.986018|0.194898|6.440388|5.668803|4.423076|3.944466|4.194796|5.184979|26.089830|3.638994|4.186449|4.195635|1.522648|0.048980|0.047719|0.043213|0.042150|0.053000|0.061509|0.076404|0.081716|0.214838|0.500000| |2.068489|2.305013|2.143096|2.281583|2.709771|3.074137|2.758716|6.890417|4.507695|6.566768|12.596792|12.621928|8.885540|5.629458|4.966256|5.625991|8.939489|17.787723|13.465104|4.955143|4.055289|4.086748|0.099963|3.370047|2.755212|2.396363|2.401785|2.782311|3.390130|20.799259|3.138869|3.614260|5.738021|2.026346|0.056761|0.058688|0.051837|0.053185|0.078212|0.080188|0.123422|0.107760|0.124076|0.107755|0.500000| |1.304773|1.361823|1.282117|1.313005|1.441696|1.560891|1.509669|3.090413|1.919992|2.202288|3.915260|4.406849|2.981407|3.510208|4.672830|4.925508|3.701830|3.027164|6.024473|3.786336|5.098974|7.004381|0.231548|8.923313|17.712373|8.924467|5.648660|4.981681|5.652160|27.462552|5.052542|6.196409|4.230058|1.216703|0.037152|0.036545|0.033770|0.033273|0.040631|0.044105|0.051998|0.053707|0.089622|0.153759|0.073071|0.500000| |1.198836|1.251530|1.190269|1.222565|1.332276|1.422197|1.372162|2.783999|1.693027|1.907724|3.435551|3.685950|2.391877|2.748768|3.337105|3.355601|2.754899|2.387546|4.583080|2.794700|3.414421|4.082840|0.115179|5.635803|8.910187|17.722979|8.952111|5.676227|4.958157|31.633542|3.488874|4.588584|3.305334|1.144967|0.034238|0.033254|0.031259|0.031061|0.037695|0.039666|0.045252|0.047772|0.073089|0.106595|0.059313|0.215624|0.500000| |1.207207|1.275364|1.226045|1.274634|1.394499|1.470602|1.397786|2.889508|1.724919|1.956300|3.614552|3.664164|2.350810|2.619784|3.048319|3.099483|2.673224|2.363628|4.505428|2.684979|3.108209|3.530244|0.091230|4.926214|5.631827|8.891755|17.750778|8.910521|5.637082|53.835501|3.079707|4.002297|3.225482|1.203186|0.034386|0.033193|0.031556|0.031952|0.039913|0.039913|0.045342|0.048489|0.069488|0.091988|0.059588|0.124037|0.214466|0.500000| |1.476382|1.597661|1.527290|1.615701|1.826689|1.955058|1.804949|4.027856|2.444679|3.016107|5.855788|5.687608|4.020004|4.222334|5.205167|6.502153|5.781029|4.504084|9.709859|5.569751|6.190582|6.934877|0.140269|8.870589|5.649082|4.959892|5.640927|8.967208|17.743044|54.144841|4.864001|5.405923|5.864346|1.502036|0.041521|0.040873|0.038051|0.039079|0.053105|0.051587|0.063705|0.066155|0.099570|0.133263|0.109012|0.124003|0.107649|0.124365|0.500000| |1.425745|1.540475|1.481986|1.568621|1.759961|1.863963|1.724232|3.786133|2.257515|2.693882|5.180182|4.974164|3.280354|2.961662|3.228264|4.167696|5.162814|4.269845|14.597818|9.502801|5.872146|4.220082|0.101842|3.495885|2.862341|2.485181|2.484267|2.871291|3.500033|21.283593|5.038390|5.784848|26.048792|1.469112|0.039086|0.040357|0.036928|0.038083|0.051202|0.048974|0.062442|0.057953|0.070514|0.079066|0.124711|0.075913|0.061452|0.061497|0.111390|0.500000| |1.297317|1.385922|1.331971|1.397643|1.549933|1.639650|1.536989|3.283861|1.965297|2.301283|4.337907|4.320845|2.857501|2.727492|3.098952|4.005911|4.399532|3.505009|10.879250|9.419704|7.210346|4.594431|0.113031|3.855187|3.212934|2.758846|2.704363|3.062213|3.717481|21.902781|7.544569|8.785006|26.042393|1.314167|0.035800|0.036676|0.033739|0.034459|0.044758|0.043833|0.054284|0.051498|0.065807|0.078725|0.096355|0.085939|0.068278|0.066463|0.112320|0.313232|0.500000| |3.646009|4.608688|6.735690|8.852559|5.900437|4.305121|3.976263|6.161702|2.828538|2.439816|4.323828|3.775808|1.872670|1.701840|1.531466|1.490967|1.606182|1.808776|2.747437|1.396567|1.312667|1.339082|0.035627|1.289609|1.196869|1.150698|1.181581|1.270994|1.334166|10.450569|1.198919|1.526232|1.845186|17.545168|0.087754|0.091670|0.104737|0.192055|0.151338|0.090568|0.076677|0.074483|0.047694|0.039913|0.053331|0.032260|0.030273|0.031633|0.039351|0.039462|0.035323|0.500000| |3.214798|4.165669|5.564409|8.834474|7.270333|4.747365|3.961437|7.057178|3.095104|2.720746|4.963899|4.096728|2.035242|1.838519|1.650802|1.609738|1.741546|1.969405|2.974413|1.503353|1.409263|1.439287|0.037950|1.394999|1.286016|1.239952|1.284647|1.393782|1.460484|11.599461|1.280581|1.624202|1.979158|17.587052|0.080790|0.080771|0.088306|0.140838|0.220512|0.090197|0.080618|0.080810|0.051298|0.042841|0.058207|0.034398|0.032455|0.034401|0.043395|0.042483|0.037814|0.301548|0.500000| |3.646248|4.609022|6.735985|8.852750|5.900814|4.305455|3.976545|6.161761|2.830234|2.441671|4.330178|3.776063|1.874431|1.726429|1.550178|1.493757|1.591113|1.785110|2.695326|1.373647|1.302638|1.341802|0.035662|1.306281|1.216645|1.177724|1.215046|1.304727|1.358452|10.797692|1.189517|1.514016|1.799999|17.545481|0.091715|0.087734|0.104729|0.192059|0.151360|0.090571|0.074367|0.076912|0.048889|0.040652|0.051886|0.032681|0.031015|0.032665|0.039936|0.038278|0.034544|0.302283|0.301564|0.500000| 1862.682092 -10639.431170 3997.936386 -216.542025 -4995.354716 3130.712991 -1864.641725 2.001052 BC6D0DBA1B00001B 4502218C4C87ABCC 448356FC0D5D840D 42090C5BA0000002 B7C5C72F9A2489FF 44239F2240B16FED