Version2.1 2021-01-18T21:09:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CS(=O)(=O)N1CCCc2c1cc(cc2)NC(=O)C(=O)NCCc3ccc(cc3)S(=O)(=O)N C10221038 RHF 6-31G(d) (6D,7F) CS(=O)(=O)N1CCCc2c1cc(cc2)NC(=O)C(=O)NCCc3ccc(cc3)S(=O)(=O)N C01[X(C20H24N4O6S2)] 162 C1 536 O=C(C(=O)Nc1ccc2c(c1)N(CCC2)S(=O)(=O)C)NCCc1ccc(cc1)S(=O)(=O)N O=C(C(=O)Nc1ccc2c(c1)N(CCC2)S(=O)(=O)C)NCCc1ccc(cc1)S(=O)(=O)N C[S](=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cc12 InChIKey=QYRNMISWBJMBJW-UHFFFAOYSA-N InChI=1S/C20H24N4O6S2/c1-31(27,28)24-12-2-3-15-6-7-16(13-18(15)24)23-20(26)19(25)22-11-10-14-4-8-17(9-5-14)32(21,29)30/h4-9,13H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)(H2,21,29,30) InChI=1/C20H24N4O6S2/c1-31(27,28)24-12-2-3-15-6-7-16(13-18(15)24)23-20(26)19(25)22-11-10-14-4-8-17(9-5-14)32(21,29)30/h4-9,13H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)(H2,21,29,30)/f/h22-23H,21H2 CS(=O)(=O)N1CCCc2c1cc(cc2)NC(=O)C(=O)NCCc3ccc(cc3)S(=O)(=O)N C01[X(C20H24N4O6S2)] 162 C01 536 O=C(C(=O)Nc1ccc2c(c1)N(CCC2)S(=O)(=O)C)NCCc1ccc(cc1)S(=O)(=O)N O=[C]([NH]CC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)[C]([NH][C]1[CH][CH][C]2[C]([CH]1)N(CCC2)S(=O)(=O)C)=O C[S](=O)(=O)N1CCC[C]2[CH][CH][C]([CH][C]12)NC(=O)C(=O)NCC[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O InChIKey=QYRNMISWBJMBJW-UHFFFAOYSA-N InChI=1S/C20H24N4O6S2/c1-31(27,28)24-12-2-3-15-6-7-16(13-18(15)24)23-20(26)19(25)22-11-10-14-4-8-17(9-5-14)32(21,29)30/h4-9,13H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)(H2,21,29,30) InChI=1/C20H24N4O6S2/c1-31(27,28)24-12-2-3-15-6-7-16(13-18(15)24)23-20(26)19(25)22-11-10-14-4-8-17(9-5-14)32(21,29)30/h4-9,13H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)(H2,21,29,30)/f/h22-23H,21H2 3355.5427185442 -2233.2408054 1-A 38120.4612 126 410 536 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0.8571 0.2798 0.4561 0.6896 0.6685 0.7612 0.3598 0.8549 0.7755 0.5145 0.6931 0.4465 0.6297 0.8568 0.6090 0.8472 0.8318 0.7980 0.7563 0.8533 0.8556 0.5356 0.5764 0.6647 0.5212 0.4264 0.7223 0.8562 0.2531 0.6661 0.6310 0.6142 0.4159 0.2950 0.1908 0.4885 0.5843 0.2670 0.0467 0.3429 0.8550 0.8274 0.8353 0.5547 0.8486 0.8442 0.4662 0.5805 0.4911 0.4037 0.3358 0.3537 0.3786 0.2394 0.3031 0.2459 0.8541 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 55 56 6 16 8 8 7 6 6 6 6 6 6 6 6 6 7 6 8 6 8 7 6 6 6 6 6 6 6 6 16 8 8 7 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 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 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 5507.9921 66458.2677 70695.9177 0.99999 -0.00034 0.00357 0.00029 0.99989 0.01451 -0.00357 -0.01451 0.99989 1 0.01573 0.00130 0.00123 0.32766 0.02716 0.02553 12.40 16.84 19.06 25.47 42.60 48.15 59.46 72.87 77.54 112.32 115.83 127.41 150.98 177.84 209.03 233.12 247.60 267.77 306.87 321.24 338.54 365.28 374.28 408.24 421.53 444.52 479.67 498.70 520.68 539.51 547.59 593.33 596.62 603.51 622.42 654.66 662.34 683.90 712.02 729.34 757.31 780.46 798.51 828.76 841.96 843.18 867.03 874.38 918.91 928.63 944.61 1000.25 1001.74 1051.84 1073.17 1073.47 1109.22 1138.28 1149.43 1170.53 1172.50 1216.17 1287.08 1297.92 1303.62 1326.34 1341.67 1360.47 1378.08 1388.71 1396.42 1406.80 1419.22 1442.02 1491.08 1552.74 1578.05 1578.52 1581.94 1588.46 1602.55 1604.90 1610.41 1614.81 1651.78 1673.01 1722.57 1722.83 1728.92 1734.59 1754.85 1762.01 1807.45 1823.96 1834.57 1857.95 1876.83 1885.87 1900.52 1909.49 1926.38 1945.90 1964.77 1984.24 2005.62 2052.91 2079.41 2082.68 2093.09 2100.35 2118.17 2124.79 2126.56 2164.16 2191.91 2202.59 2224.14 2238.68 2258.07 2272.62 2298.58 2303.30 2343.75 2348.96 2367.64 2371.77 2379.61 2414.47 2429.26 2473.95 2533.44 2543.53 2547.41 2591.04 2604.47 2628.02 2792.72 2834.20 4593.47 4642.60 4643.70 4658.25 4663.61 4673.32 4680.53 4709.22 4724.51 4764.84 4788.89 4812.01 4826.72 4830.44 4842.12 4846.69 4896.91 4902.96 4913.80 4975.79 5407.79 5519.72 5570.60 5572.09 0.475345 0.504200 0.505144 0.408119 -2232.765461 -2232.736606 -2232.735662 -2232.832686 3.254201D-04 MUNgauss RevisionA2.0 retrievium 18-Jan-2021 DUDE CS(=O)(=O)N1CCCc2c1cc(cc2)NC(=O)C(=O)NCCc3ccc(cc3)S(=O)(=O)N C10221038 RHF 6-31G(d) (6D,10F) C1 480.113728 |X|Y|Z| 52.854329 22.742089 186.573552 60.755696 22 6 7 19 3 |36.858105| |10.756854|388.023441| |7.338001|94.887649|73.516695| |7.374502|94.597144|13.674923|73.516695| |7.101627|81.684424|13.489405|13.450526|53.358707| |5.514943|50.877056|8.885940|11.938075|17.621816|36.858105| |4.045072|38.811639|7.674184|10.269831|10.559063|12.521405|36.858105| |3.431855|31.984762|7.064777|7.693489|8.877192|7.645229|12.464116|36.858105| |3.759020|35.776137|8.474830|7.674530|10.632857|6.825693|7.492423|12.551913|36.858105| |4.987346|50.252156|11.811045|9.253412|18.101855|7.777315|6.590414|7.455222|13.703022|36.858105| |4.687162|41.655106|11.624922|7.530537|10.613438|5.159581|4.452517|4.983190|7.900913|13.719245|36.858105| |3.510641|29.681401|8.400776|5.895041|6.978330|3.954683|3.699540|4.412158|6.800082|7.904683|13.784009|36.858105| |2.988035|25.614143|6.913027|5.409328|6.150588|3.800382|3.829446|5.006329|7.828920|6.842803|7.943070|13.685624|36.858105| |3.074129|27.379775|6.971397|5.964468|7.018408|4.582673|4.969790|7.576537|13.690878|8.011278|6.965068|7.999795|13.826548|36.858105| |3.160470|25.014552|7.271831|5.050595|5.380414|3.155892|2.930566|3.327592|4.526979|5.193479|8.010626|13.523289|7.723653|5.149750|53.358707| |2.590251|20.102323|5.710621|4.230712|4.249016|2.625602|2.500588|2.851043|3.669127|3.908464|5.200492|7.684503|6.303859|4.337900|19.381045|36.858105| |2.313181|18.125624|5.030886|3.912198|3.883729|2.476872|2.421392|2.824316|3.565747|3.572145|4.415250|6.418605|6.467723|4.445810|11.357188|15.862879|73.516695| |2.409502|17.990372|5.127503|3.820847|3.644090|2.276231|2.144374|2.360042|2.903755|3.154230|4.047017|5.059231|4.208760|3.240013|10.879150|12.365019|14.202450|36.858105| |2.599760|18.934703|5.466977|3.972828|3.733327|2.301480|2.128967|2.288465|2.796647|3.143885|4.075798|4.706646|3.748166|2.996345|9.741118|7.955048|9.801518|15.822752|73.516695| |2.063241|15.351094|4.294868|3.340233|3.103519|1.992001|1.904943|2.098798|2.510343|2.642240|3.216666|3.926819|3.548135|2.823829|7.302219|7.948460|12.664698|14.323535|14.996877|53.358707| 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|1.512209|10.680714|2.930942|2.420123|2.025880|1.342725|1.279023|1.332602|1.490523|1.584638|1.790109|1.903772|1.750130|1.558547|3.012142|2.404497|3.986333|2.973887|5.628120|4.416311|4.224068|5.018826|7.893876|13.801361|36.858105| |1.377655|9.796509|2.670796|2.237768|1.868599|1.249170|1.199186|1.253651|1.392532|1.463675|1.636550|1.748921|1.634394|1.463530|2.730896|2.197446|3.727058|2.646386|4.839959|4.019333|3.780330|4.443295|6.863806|7.974412|13.726148|36.858105| |1.359884|9.780079|2.668831|2.236206|1.879675|1.258191|1.216126|1.281755|1.426052|1.485746|1.660760|1.798962|1.699646|1.514590|2.812785|2.307688|3.981971|2.767690|4.900732|4.356219|4.149368|5.009124|7.891578|6.871354|7.905535|13.772947|36.858105| |1.468641|10.656007|2.931409|2.419870|2.057805|1.367401|1.323176|1.405287|1.579575|1.645418|1.859389|2.045878|1.928387|1.694029|3.256536|2.737416|4.724291|3.374152|5.849206|5.545566|5.612021|7.545181|13.720537|7.956009|6.874722|7.976014|13.748946|36.858105| |1.243677|8.789479|2.372858|2.025760|1.671867|1.128069|1.084166|1.126257|1.237205|1.296377|1.430795|1.510973|1.421839|1.290833|2.314033|1.831262|3.127921|2.136553|3.910705|3.170922|2.823222|3.146985|4.194618|4.745488|6.975255|10.786431|6.978836|4.742311|388.023441| |1.163036|8.261392|2.219440|1.912179|1.581219|1.073214|1.036868|1.081008|1.182524|1.228990|1.348494|1.430503|1.360909|1.239311|2.174858|1.731360|3.000078|1.989982|3.574544|2.987759|2.625470|2.874025|3.693140|3.837565|4.951034|7.364151|6.556795|4.446859|94.633607|73.516695| |1.256179|8.782997|2.359898|2.021726|1.668179|1.126720|1.076196|1.112447|1.220359|1.285462|1.418156|1.484957|1.389077|1.265055|2.269816|1.777456|3.012248|2.072543|3.848138|3.024682|2.666741|2.869688|3.682233|4.387109|6.372279|7.325945|5.008592|3.858023|94.668175|13.569580|73.516695| |1.215901|8.613506|2.333132|1.995739|1.622843|1.094912|1.055344|1.091258|1.194263|1.252195|1.375172|1.442587|1.358090|1.240067|2.192285|1.715600|2.924735|1.977047|3.640239|2.882343|2.496127|2.856257|3.659216|4.122273|5.601631|7.048055|5.309122|3.998849|82.081022|13.556303|13.768300|53.358707| |17.639942|57.460177|12.135628|9.703174|8.974528|4.930318|3.668809|3.287160|3.753864|5.107481|5.232207|3.859926|3.162904|3.150192|4.839501|2.863883|4.459079|2.685544|5.239704|3.081152|2.055031|1.953431|1.764436|1.801867|1.627315|1.471975|1.449157|1.570086|9.395907|2.188648|2.379835|1.748563|0.500000| |17.631656|57.311045|9.672958|12.083079|9.043767|6.005754|4.203086|3.440813|3.603553|4.567536|4.111841|3.171047|2.784658|2.926495|3.859234|2.369061|3.822021|2.197972|4.162205|2.597695|1.744052|1.666039|1.520814|1.544020|1.413084|1.294977|1.279429|1.375509|8.365425|1.964027|2.116326|1.562226|0.297833|0.500000| |17.612317|58.113918|11.809765|11.993492|7.172378|4.355978|3.456946|2.964968|3.196098|4.039457|3.904454|3.071503|2.645243|2.694293|3.874864|2.381058|3.788945|2.260265|4.369856|2.657445|1.801154|1.752758|1.603253|1.641562|1.499220|1.363567|1.339453|1.439545|8.790141|2.048793|2.222709|1.655697|0.298169|0.299038|0.500000| |6.084716|50.814852|8.409132|13.614126|12.403017|17.662340|8.820484|5.533568|4.964537|5.673265|4.236488|3.328518|3.158358|3.652935|3.777242|2.343392|3.917882|2.081678|3.783931|2.496434|1.647585|1.567495|1.418474|1.411194|1.291093|1.200484|1.203238|1.299713|7.753530|1.841504|1.942281|1.445313|0.140600|0.202716|0.134623|0.500000| |4.835438|38.896630|7.422683|8.795894|12.537983|17.564073|8.807917|7.004793|6.435217|6.994767|4.975420|3.929808|3.810939|4.558109|4.294507|2.648026|4.466159|2.290488|4.094606|2.737962|1.779766|1.661330|1.491116|1.472247|1.340355|1.248485|1.258084|1.366316|8.022917|1.911824|2.007960|1.482255|0.127970|0.149777|0.106852|0.302420|0.500000| |4.095681|42.161414|8.391309|12.462984|9.675806|8.951861|17.585258|8.785935|6.386862|5.962935|4.216243|3.515722|3.589753|4.501210|3.855033|2.421380|4.149689|2.096161|3.719923|2.535917|1.654587|1.594298|1.428140|1.399265|1.274917|1.194793|1.210733|1.316625|7.684713|1.834623|1.903446|1.439577|0.100439|0.114874|0.100083|0.213477|0.174097|0.500000| |3.512051|30.949625|6.254070|8.514317|7.633960|8.854004|17.548728|8.826728|5.524301|4.874274|3.599885|3.107187|3.249225|4.104910|3.459577|2.219572|3.859628|1.929235|3.400156|2.363711|1.549159|1.475544|1.331271|1.304481|1.195908|1.126011|1.141462|1.235535|7.282236|1.746319|1.809382|1.357043|0.088647|0.104478|0.085288|0.213709|0.209491|0.302631|0.500000| |3.001713|27.850390|6.428320|6.955968|6.879945|5.575470|8.825294|17.553743|8.897825|5.756432|4.251095|3.974334|4.668406|6.938869|4.192453|2.705127|4.845721|2.247442|3.844748|2.754620|1.761616|1.678664|1.485679|1.429788|1.296526|1.225727|1.258325|1.379886|7.839042|1.886586|1.927338|1.458638|0.079600|0.082697|0.074140|0.123997|0.140428|0.220338|0.202602|0.500000| |3.090976|26.829141|5.949131|6.439523|7.261680|6.543873|8.868014|17.512493|8.966545|5.970267|4.369799|4.020902|4.639274|6.767761|4.235757|2.725707|4.869280|2.265144|3.879625|2.772101|1.772631|1.657792|1.473122|1.423880|1.293747|1.221324|1.250026|1.367087|7.825110|1.883992|1.935323|1.445152|0.083570|0.087910|0.074426|0.137577|0.193144|0.174659|0.224207|0.304309|0.500000| |5.497260|44.648995|13.127148|7.650760|9.780717|4.724076|3.905920|4.067465|5.639554|8.936443|17.765724|8.956276|5.654245|5.003471|10.091545|4.883402|7.090112|4.118435|7.838590|4.377138|2.722335|2.524855|2.166611|2.145360|1.875123|1.694827|1.701933|1.898522|10.529097|2.461293|2.625206|1.939233|0.184961|0.127130|0.126088|0.114015|0.126100|0.104851|0.089966|0.098134|0.101073|0.500000| |2.573077|21.406518|5.791433|4.643012|4.906562|3.150335|3.215469|4.099862|5.607423|4.944436|5.650354|8.883581|17.821664|8.934107|9.512519|6.864252|14.774585|4.420830|6.655864|5.274662|2.993473|2.699782|2.229377|2.056764|1.793366|1.688172|1.775873|2.031932|10.392124|2.501248|2.521525|1.891879|0.075560|0.067071|0.064453|0.074749|0.088393|0.084618|0.078235|0.110639|0.109201|0.124266|0.500000| |2.663648|23.196137|5.833091|5.279452|5.685732|3.986123|4.565160|7.107207|8.955530|5.683271|4.998129|5.681727|9.007550|17.697897|5.668529|3.760702|7.168593|2.887978|4.705780|3.539661|2.172306|2.019961|1.743804|1.645151|1.471211|1.393785|1.449593|1.616058|8.785470|2.121952|2.146263|1.616183|0.074941|0.071529|0.065914|0.090651|0.111140|0.115217|0.110021|0.203776|0.191112|0.108354|0.217034|0.500000| |3.417668|26.154647|7.798609|5.179785|5.375235|3.098792|2.807120|3.067204|4.043758|4.886724|7.578625|9.230812|5.715787|4.286786|25.976927|9.681673|10.919343|8.043338|15.660942|7.042328|4.017630|3.581853|2.884687|2.793946|2.339895|2.085915|2.117804|2.440184|12.538278|2.914697|3.096085|2.278549|0.109792|0.083478|0.086104|0.077134|0.085437|0.076066|0.067818|0.078492|0.079367|0.233227|0.142794|0.098067|0.500000| |1.968209|14.825407|4.109218|3.254390|3.036894|1.970678|1.909027|2.132507|2.543070|2.611375|3.123313|3.897234|3.703017|2.929083|6.915102|7.816103|15.159530|9.584658|10.903280|26.031998|8.910817|6.179311|4.315942|3.560311|2.885042|2.708062|2.989944|3.766697|15.477618|3.712659|3.666475|2.701128|0.059404|0.050941|0.051550|0.050138|0.055429|0.051706|0.048479|0.057531|0.057811|0.084397|0.117143|0.076107|0.128378|0.500000| |1.722608|12.560735|3.442902|2.793046|2.508568|1.651613|1.585267|1.720066|1.984647|2.065816|2.405001|2.770671|2.592870|2.185240|4.654956|4.307701|7.501655|5.836665|8.889466|12.602021|17.593922|8.802898|6.857456|5.142509|4.031563|3.815885|4.365305|5.901900|20.445419|4.882803|4.782589|3.384044|0.051997|0.044843|0.045848|0.042876|0.046500|0.043127|0.040802|0.046351|0.046869|0.067389|0.077750|0.057321|0.094305|0.226701|0.500000| |1.942527|13.915598|3.850193|3.046551|2.748307|1.780452|1.677412|1.797248|2.095237|2.245712|2.677153|3.022574|2.691468|2.259601|5.279064|4.673575|7.331441|7.304651|13.014851|12.568107|17.620752|8.825965|6.935528|6.247223|4.524611|3.853231|3.987362|5.033337|20.607663|4.693456|5.013258|3.448800|0.059612|0.050074|0.051778|0.046388|0.050055|0.045672|0.042905|0.047867|0.048649|0.077411|0.078035|0.058033|0.113492|0.182008|0.302835|0.500000| |1.955463|14.387735|4.118656|3.172141|2.754386|1.764668|1.688647|1.801764|2.099615|2.249810|2.668419|2.999460|2.678407|2.258533|5.168274|4.425210|6.937359|6.370380|11.733176|9.605320|8.893939|17.578417|8.901490|7.096392|4.718390|3.991084|4.224074|5.696802|20.808967|4.669942|4.833083|3.733885|0.059003|0.049643|0.052984|0.046121|0.048489|0.046903|0.042912|0.048752|0.047817|0.077034|0.077404|0.058026|0.111868|0.153977|0.173914|0.212238|0.500000| |1.726943|12.862583|3.617844|2.880215|2.504110|1.633563|1.589228|1.717288|1.979528|2.060112|2.387178|2.736639|2.565807|2.173176|4.547399|4.075219|7.017061|5.277309|8.396556|9.508267|8.853596|17.555324|8.890218|5.640601|4.202333|3.985530|4.732853|7.175849|20.782422|4.887608|4.652131|3.675113|0.051450|0.044419|0.046566|0.042538|0.045088|0.044008|0.040677|0.046966|0.045950|0.066849|0.076618|0.057031|0.092812|0.176123|0.212255|0.173731|0.302876|0.500000| |1.816914|12.830584|3.586669|2.852288|2.424469|1.575156|1.485609|1.550525|1.767371|1.912746|2.219243|2.370345|2.114082|1.847050|3.895155|3.104904|4.922412|4.121432|8.384685|5.869406|5.742054|7.021557|8.899541|17.710004|8.956839|5.664313|4.950575|5.652274|27.885700|5.720330|6.818149|4.833868|0.055093|0.046512|0.049866|0.041853|0.043555|0.041145|0.038176|0.041618|0.041508|0.065637|0.059685|0.047657|0.086648|0.099738|0.133099|0.184862|0.211379|0.142933|0.500000| |1.509538|10.550421|2.884726|2.393947|1.988595|1.319865|1.251389|1.294459|1.442065|1.541055|1.734182|1.820259|1.665870|1.494415|2.855910|2.237543|3.686804|2.728889|5.262796|3.931986|3.608416|4.091948|5.624090|8.918135|17.748815|8.906905|5.636359|4.955462|47.332209|8.095466|12.773770|7.681677|0.045154|0.039214|0.041775|0.035429|0.036590|0.034670|0.032555|0.034896|0.034907|0.050824|0.047015|0.039118|0.062132|0.071544|0.094994|0.109981|0.111646|0.096699|0.215536|0.500000| |1.268158|9.139958|2.479995|2.102586|1.760868|1.186559|1.152179|1.215039|1.342960|1.389499|1.539699|1.665944|1.590834|1.427651|2.571645|2.103861|3.680832|2.460492|4.307073|3.857797|3.526960|4.082972|5.623358|4.954423|5.637309|8.931777|17.757723|8.891697|47.376851|13.552909|8.261131|7.002986|0.037363|0.033285|0.034694|0.031547|0.032983|0.031856|0.030150|0.033237|0.033003|0.043579|0.046300|0.038199|0.053343|0.075300|0.105374|0.093307|0.097256|0.112180|0.107539|0.124161|0.500000| 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