Version2.1 2020-12-27T11:07:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 03-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)OCc3cc4c(c(c3)Cl)OCCCO4 C17543306 RHF 6-31G(d) (6D,7F) C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)OCc3cc4c(c(c3)Cl)OCCCO4 C01[X(C23H26Cl1N1O7S1)] 171 C1 555 C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)OCc1cc(Cl)c2c(c1)OCCCO2 C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)OCc1cc(Cl)c2c(c1)OCCCO2 C[C@H]1CN(C[C@H](C)O1)[S](=O)(=O)c2ccc(cc2)C(=O)OCc3cc(Cl)c4OCCCOc4c3 InChIKey=CIMKFYCMURVGBQ-HOTGVXAUSA-N InChI=1S/C23H26ClNO7S/c1-15-12-25(13-16(2)32-15)33(27,28)19-6-4-18(5-7-19)23(26)31-14-17-10-20(24)22-21(11-17)29-8-3-9-30-22/h4-7,10-11,15-16H,3,8-9,12-14H2,1-2H3/t15-,16-/m0/s1 InChI=1/C23H26ClNO7S/c1-15-12-25(13-16(2)32-15)33(27,28)19-6-4-18(5-7-19)23(26)31-14-17-10-20(24)22-21(11-17)29-8-3-9-30-22/h4-7,10-11,15-16H,3,8-9,12-14H2,1-2H3/t15-,16-/m0/s1 C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)OCc3cc4c(c(c3)Cl)OCCCO4 C01[X(C23H26Cl1N1O7S1)] 171 C01 555 C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)OCc1cc(Cl)c2c(c1)OCCCO2 C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)OC[C]1[CH][C]([C]2[C]([CH]1)OCCCO2)Cl C[C@H]1CN(C[C@H](C)O1)[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)C(=O)OC[C]3[CH][C](Cl)[C]4OCCCO[C]4[CH]3 InChIKey=CIMKFYCMURVGBQ-HOTGVXAUSA-N InChI=1S/C23H26ClNO7S/c1-15-12-25(13-16(2)32-15)33(27,28)19-6-4-18(5-7-19)23(26)31-14-17-10-20(24)22-21(11-17)29-8-3-9-30-22/h4-7,10-11,15-16H,3,8-9,12-14H2,1-2H3/t15-,16-/m0/s1 InChI=1/C23H26ClNO7S/c1-15-12-25(13-16(2)32-15)33(27,28)19-6-4-18(5-7-19)23(26)31-14-17-10-20(24)22-21(11-17)29-8-3-9-30-22/h4-7,10-11,15-16H,3,8-9,12-14H2,1-2H3/t15-,16-/m0/s1 3681.8856447230 -2321.5128408 1-A 28237.2961 130 425 555 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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 56 57 58 59 6 6 1 6 7 6 6 1 8 6 16 8 8 6 6 6 6 6 6 6 8 8 6 6 6 6 6 6 6 17 8 6 6 6 8 1 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 1.00783 12.00000 14.00307 12.00000 12.00000 1.00783 15.99491 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9827.4872 45178.5244 49382.0578 1.00000 -0.00084 0.00174 0.00085 0.99999 -0.00361 -0.00174 0.00361 0.99999 1 0.00881 0.00192 0.00175 0.18364 0.03995 0.03655 5.32 10.55 25.92 38.83 42.50 55.85 82.79 111.22 122.57 142.41 165.16 172.62 204.51 231.93 244.56 258.18 272.52 281.87 319.82 334.30 352.84 357.71 363.49 388.96 404.21 423.26 440.52 454.61 473.69 505.03 533.06 543.62 582.41 590.02 606.56 627.75 632.45 656.74 668.06 709.80 742.06 753.94 757.10 787.32 801.79 824.72 836.35 882.42 889.05 942.41 980.15 984.15 993.36 1040.27 1053.36 1111.85 1154.12 1193.19 1226.66 1236.78 1253.40 1260.07 1296.11 1361.45 1363.86 1381.38 1397.78 1418.68 1427.32 1440.63 1442.10 1456.28 1469.08 1474.41 1490.66 1504.68 1550.16 1568.73 1577.14 1588.16 1601.25 1602.53 1610.55 1627.74 1672.95 1703.09 1708.44 1728.04 1738.00 1769.62 1771.38 1786.77 1799.22 1817.89 1824.25 1831.75 1843.31 1850.99 1865.79 1877.37 1894.23 1898.84 1929.24 1964.79 1976.93 2001.82 2004.59 2056.26 2068.08 2078.64 2081.99 2091.83 2101.80 2108.85 2133.48 2169.11 2188.99 2201.02 2202.40 2230.53 2235.62 2241.35 2245.12 2252.53 2256.65 2260.36 2278.19 2298.78 2321.22 2345.68 2351.27 2361.93 2365.86 2372.52 2375.64 2384.26 2387.60 2393.82 2410.60 2413.01 2546.54 2549.76 2609.69 2610.38 2869.06 4611.66 4613.23 4613.93 4618.86 4624.23 4629.57 4631.68 4638.32 4683.91 4698.41 4707.87 4717.41 4717.87 4739.93 4743.19 4746.39 4747.63 4759.62 4783.88 4814.96 4873.47 4885.83 4898.57 4907.85 4927.06 4928.64 0.507905 0.536492 0.537437 0.442280 -2321.004936 -2320.976348 -2320.975404 -2321.070561 3.191581D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)OCc3cc4c(c(c3)Cl)OCCCO4 C17543306 RHF 6-31G(d) (6D,10F) C1 495.111852 |X|Y|Z| 63.050580 41.194547 150.216158 73.071578 27 6 7 8 16 21 1 4 1 |36.858105| |12.483222|36.858105| |8.936730|17.588924|0.500000| |7.469979|12.483520|0.249675|36.858105| |6.179399|7.831143|0.158149|12.960855|53.358707| |5.162659|6.673736|0.140992|7.832003|17.689729|36.858105| |6.243217|7.973707|0.162615|6.682888|10.683344|12.499222|36.858105| |6.897590|7.084789|0.144611|5.826547|9.635532|8.943767|17.531347|0.500000| |7.803650|13.526761|0.267227|7.917157|9.357185|7.919824|13.563405|0.258582|73.516695| |4.347953|5.188030|0.122507|4.523623|6.845817|7.553588|12.549277|0.247246|14.401910|36.858105| |4.264758|4.815908|0.111297|7.180804|15.706061|7.210551|4.827944|0.128015|7.691715|3.694915|388.023441| |3.411872|3.988424|0.096669|5.547500|10.212416|6.506255|4.300114|0.108822|6.828345|3.569676|94.533290|73.516695| |4.204686|4.532809|0.109589|6.722689|10.481708|5.009569|3.892017|0.105737|6.724822|3.048324|94.700982|13.670729|73.516695| |3.783700|3.853147|0.089495|4.777435|9.700410|5.806133|4.327304|0.125471|6.478401|3.460404|76.325136|13.063245|12.971613|36.858105| |3.064477|3.166805|0.075617|3.752760|7.065658|4.977524|3.791743|0.108021|5.593272|3.266486|49.511106|11.715737|9.027825|13.770319|36.858105| |2.716894|2.710605|0.065657|3.051340|5.380844|3.889541|3.236319|0.095102|4.824408|2.890395|33.670709|7.923097|6.918192|7.982157|13.744998|36.858105| 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|2.352844|2.176292|0.054031|2.279785|3.636771|2.565839|2.416031|0.074341|3.799251|2.196782|20.297229|4.550415|4.782693|3.858628|4.010466|5.278994|8.110941|6.947205|4.621370|14.416177|15.301748|73.516695| |2.030554|1.886525|0.047505|1.951961|3.039355|2.174535|2.081176|0.063383|3.316182|1.934895|16.742946|3.842043|3.986200|3.003282|3.147413|3.960150|5.179218|4.571407|3.433999|8.120959|12.808601|23.733598|36.858105| |1.998335|1.824312|0.046257|1.861849|2.838575|2.009678|1.960032|0.059988|3.177043|1.815604|15.366599|3.488299|3.738176|2.665871|2.683176|3.185293|4.051042|3.970841|3.108942|5.279298|8.230010|14.274079|12.657620|36.858105| |2.102706|1.889305|0.047862|1.890668|2.862655|2.039467|2.034821|0.063108|3.303324|1.888675|15.069566|3.395555|3.655450|2.575596|2.544251|2.943232|3.685703|3.763434|3.024351|4.463849|6.938672|11.134576|7.589536|13.712047|36.858105| 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|17.590302|8.730676|0.173496|6.822921|9.296264|5.584831|6.523592|0.226706|11.965612|4.424054|33.525916|6.449464|8.019174|4.471596|3.514641|3.127519|3.284705|4.019861|4.966186|2.729788|4.250677|4.822613|2.294559|2.247732|2.373553|2.234056|2.020420|1.941256|2.032745|13.717430|3.352352|1.730060|1.817616|1.986945|4.052715|0.301994|0.300633|0.500000| |5.493861|8.869397|0.224212|17.520747|12.295140|7.058904|5.854187|0.134346|12.514290|4.364040|44.933827|10.086559|10.409371|4.159114|3.455711|2.809437|2.641063|2.919943|3.665020|2.195252|3.592129|3.680691|1.795235|1.706036|1.722809|1.616215|1.511881|1.500371|1.586037|10.992065|2.525678|1.318739|1.353294|1.449080|2.858196|0.141360|0.123731|0.138281|0.500000| |7.018521|8.829247|0.208435|17.675602|12.415069|5.673693|4.990311|0.130578|10.147973|3.636369|49.115056|9.068676|14.271351|4.653897|3.579117|2.950017|2.891025|3.378459|4.436474|2.372680|3.791614|4.056128|1.952123|1.878366|1.898994|1.790174|1.679296|1.664568|1.752895|12.168974|2.805437|1.447222|1.481050|1.579948|3.156762|0.204378|0.141461|0.179056|0.300713|0.500000| |4.313937|5.810506|0.133769|7.021415|12.300905|17.537626|8.823936|0.174293|12.414028|7.012360|45.232198|12.080024|8.170251|4.828591|4.400758|3.461202|3.067267|3.200893|3.895360|2.516829|4.185760|4.069389|1.972874|1.823523|1.838572|1.686763|1.553595|1.544880|1.660504|11.154181|2.559259|1.344661|1.384557|1.508669|2.973316|0.102601|0.105314|0.122382|0.209584|0.143451|0.500000| |4.319646|4.989036|0.110740|5.661534|12.391806|17.606951|8.887706|0.219587|10.173909|6.770909|49.113181|11.554652|8.274927|6.722469|6.219000|4.746787|4.113288|4.241916|5.189983|3.220841|5.261554|5.077596|2.391167|2.166538|2.185294|1.961134|1.778153|1.768865|1.930006|12.531344|2.884034|1.506404|1.552840|1.717964|3.434194|0.101383|0.105621|0.135674|0.143429|0.127036|0.301033|0.500000| |3.744152|4.216036|0.100296|3.907051|6.250099|6.847793|8.825040|0.213136|10.245356|17.548447|25.558264|6.280988|5.189173|3.559091|3.498500|3.148043|2.919536|2.949934|3.230794|2.537835|4.284429|4.155150|2.057793|1.905652|1.978200|1.804881|1.621349|1.581716|1.695656|11.218733|2.663361|1.422313|1.494465|1.664050|3.251054|0.086199|0.102717|0.110124|0.104210|0.090122|0.173953|0.200407|0.500000| |4.277457|4.835997|0.118586|3.966318|5.681264|5.510721|8.887493|0.214209|13.085628|17.585385|22.425649|5.339956|4.813843|3.002588|2.825603|2.570073|2.475612|2.589285|2.850294|2.187458|3.660490|3.695128|1.852574|1.760601|1.852667|1.726915|1.556724|1.501664|1.583158|10.717948|2.592059|1.390753|1.474617|1.629330|3.162409|0.095900|0.125837|0.118181|0.105403|0.091468|0.142265|0.139793|0.300618|0.500000| |3.852484|4.833149|0.120024|4.394107|6.362805|6.863469|8.851220|0.173854|12.952243|17.569477|25.273568|6.385820|5.245598|3.195165|3.054820|2.674184|2.476287|2.547637|2.868351|2.153916|3.640866|3.563720|1.779425|1.668634|1.720288|1.595225|1.456067|1.424930|1.513016|10.266266|2.419459|1.292433|1.351815|1.480908|2.872839|0.089338|0.105356|0.105428|0.125566|0.097828|0.209435|0.165276|0.299958|0.301334|0.500000| |2.845851|3.045986|0.073741|3.649627|6.718129|4.992450|3.691592|0.100859|5.477408|3.278224|47.344570|13.744058|8.450171|8.935080|17.764150|8.880130|5.637033|4.939677|5.629734|4.129645|6.966639|5.933426|2.740520|2.359069|2.244217|1.972144|1.829308|1.890867|2.129119|13.533812|2.922313|1.508195|1.511267|1.656684|3.316364|0.073569|0.070372|0.088055|0.097112|0.095098|0.130608|0.172791|0.097865|0.077755|0.087583|0.500000| |2.387828|2.404730|0.059119|2.669935|4.557986|3.407344|2.890601|0.083719|4.343661|2.678636|27.777046|6.936848|5.823646|5.660482|8.897108|17.759268|8.952606|5.641310|4.945417|7.220035|13.575336|8.605046|3.876784|3.050687|2.788586|2.342654|2.149746|2.265765|2.664644|15.821210|3.339288|1.717218|1.703879|1.898489|3.828112|0.062275|0.060984|0.074880|0.069714|0.071394|0.086907|0.114438|0.082009|0.066550|0.069683|0.213014|0.500000| |3.208379|2.858492|0.069156|3.046695|4.978639|3.268644|3.036308|0.095856|4.790156|2.587514|27.853687|5.701685|6.721459|5.662318|4.939932|5.636271|8.900389|17.769876|8.939975|6.957181|8.629665|14.030551|5.086087|4.681602|4.488066|3.724970|3.308501|3.386963|3.937801|22.077275|4.976412|2.402927|2.391798|2.687876|5.942883|0.086530|0.080624|0.107958|0.073748|0.086586|0.077969|0.099091|0.074404|0.067345|0.064780|0.107368|0.124273|0.500000| |4.686382|4.164037|0.096416|4.823647|8.291461|4.567722|4.000077|0.124286|6.448318|3.109891|47.406621|8.059655|12.166961|8.905283|5.627639|4.944949|5.641964|8.919052|17.753081|4.091094|5.925953|7.100590|3.091232|2.921512|2.900080|2.615384|2.404594|2.416759|2.640139|16.899908|3.848834|1.915107|1.934509|2.110908|4.438614|0.128171|0.107051|0.165138|0.108548|0.143836|0.104655|0.129855|0.085525|0.078920|0.078246|0.124134|0.107446|0.214759|0.500000| |1.975545|1.847091|0.046523|1.895050|2.955314|2.158483|2.083367|0.063458|3.293633|1.968182|16.047005|3.727854|3.762880|2.850551|3.040815|3.830065|4.771943|4.097104|3.172945|7.332045|13.116546|16.550402|17.630721|8.854093|6.911119|4.660515|3.963768|4.269017|5.790942|25.716488|5.516713|2.811710|2.730074|3.251447|6.776619|0.052601|0.052834|0.061814|0.048641|0.052076|0.054530|0.066407|0.058771|0.052491|0.050157|0.074576|0.107266|0.121661|0.079151|0.500000| |1.879098|1.766614|0.044759|1.846287|2.860438|2.040830|1.931450|0.058012|3.097769|1.802108|16.039593|3.731786|3.844616|2.844800|3.028397|3.805544|4.747963|4.098939|3.173783|7.241875|12.826288|16.518438|17.640469|8.860900|5.598885|4.185473|3.961866|4.762450|7.271198|29.740024|5.524424|2.725543|2.532768|2.853959|5.905066|0.050825|0.049672|0.058367|0.047568|0.051483|0.052018|0.062145|0.053102|0.047760|0.046510|0.074281|0.106339|0.122236|0.079333|0.302505|0.500000| |2.235523|2.004348|0.050430|1.988196|3.037441|2.193759|2.211163|0.069378|3.544715|2.061891|15.743668|3.543902|3.757447|2.710526|2.687110|3.119665|3.906408|3.956047|3.172573|4.687318|7.260915|11.222989|6.985042|8.859434|17.728348|9.026016|5.652993|4.978554|5.649248|27.489096|7.522592|3.778472|3.941523|5.311178|13.301961|0.059605|0.060920|0.070698|0.050166|0.054890|0.054527|0.065812|0.060492|0.056315|0.051659|0.065647|0.081927|0.128740|0.083751|0.199128|0.140599|0.500000| |1.742780|1.615008|0.041456|1.673549|2.514586|1.759587|1.690531|0.050662|2.784628|1.567513|13.961923|3.214330|3.473022|2.360309|2.386774|2.775053|3.350797|3.267982|2.682291|4.142369|6.863500|9.464605|6.990333|8.897624|5.650729|4.958186|5.640130|8.958293|17.745170|54.378060|7.538996|3.470752|2.974238|3.162829|6.517615|0.048097|0.046324|0.053453|0.043098|0.047457|0.045096|0.052120|0.045294|0.042063|0.040675|0.059399|0.075056|0.102630|0.070740|0.147805|0.221060|0.123784|0.500000| |1.524781|1.386683|0.036239|1.372193|1.987417|1.417852|1.432939|0.043181|2.415507|1.358138|10.398109|2.399391|2.588446|1.652919|1.625572|1.779181|2.031009|2.080809|1.847563|2.266597|3.821256|4.740811|3.050370|3.937566|4.424219|5.955549|7.470696|5.689016|4.295942|40.190391|16.510138|17.537305|8.803109|6.792405|9.942474|0.042118|0.042126|0.045732|0.035455|0.038611|0.036519|0.041002|0.038793|0.037646|0.035133|0.041543|0.047983|0.064501|0.051031|0.081969|0.079236|0.105065|0.101204|0.500000| |1.513391|1.367759|0.035977|1.348449|1.928426|1.363828|1.383484|0.041595|2.361216|1.303958|10.052430|2.309458|2.533108|1.573605|1.526658|1.643201|1.863639|1.947800|1.763068|2.021136|3.374759|4.173220|2.566775|3.211612|3.563805|4.718365|5.948537|4.651565|3.526526|36.790642|17.000055|17.633698|8.858123|5.486668|8.467702|0.042244|0.041915|0.045041|0.034823|0.038210|0.035186|0.039038|0.036894|0.036265|0.033823|0.039108|0.043951|0.060446|0.049483|0.068008|0.067205|0.086920|0.085700|0.301467|0.500000| |1.561789|1.406859|0.036948|1.365017|1.954511|1.403707|1.448468|0.043840|2.462010|1.381353|9.996664|2.301260|2.482542|1.562498|1.520365|1.634266|1.842031|1.914872|1.739798|1.992043|3.342932|4.064225|2.482217|3.016406|3.591615|4.672420|4.683328|3.591940|3.019946|25.450383|10.109876|8.926984|17.510829|8.929302|10.097788|0.043030|0.043904|0.046492|0.035229|0.038234|0.036121|0.040236|0.039225|0.038827|0.035600|0.039046|0.043820|0.058879|0.048668|0.068406|0.063321|0.093584|0.072827|0.212287|0.215252|0.500000| |1.758405|1.557938|0.040825|1.507249|2.150771|1.525366|1.577525|0.048098|2.694741|1.482624|10.962346|2.490554|2.746896|1.714281|1.641216|1.753146|2.000634|2.133403|1.942244|2.129597|3.496554|4.405722|2.613895|3.237310|3.942502|5.435880|5.449338|3.938602|3.240248|27.283082|12.691325|8.919248|17.561835|8.916539|12.654824|0.048832|0.049372|0.052592|0.038573|0.042520|0.038982|0.043496|0.041812|0.041660|0.038051|0.041814|0.046351|0.066819|0.055108|0.070314|0.065935|0.101537|0.077008|0.173611|0.214802|0.301539|0.500000| |1.715766|1.549390|0.040134|1.511183|2.210971|1.603022|1.646840|0.050348|2.739379|1.573750|11.340781|2.608389|2.769118|1.822311|1.797255|1.980396|2.274855|2.320023|2.041448|2.551508|4.282399|5.347491|3.412399|4.301974|5.692837|7.457488|5.983321|4.449589|3.961276|27.592278|9.979359|6.799910|8.808280|17.527177|16.518386|0.046564|0.047925|0.051995|0.038831|0.041965|0.040910|0.046707|0.045358|0.043953|0.040192|0.045712|0.053324|0.071840|0.055955|0.097100|0.083514|0.150380|0.091170|0.201436|0.139799|0.212468|0.173638|0.500000| 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