Version2.4 2021-05-03T21:43:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 03-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSc2nnc3n2cccc3 C05212980 RHF 6-31G(d) (6D,7F) C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSc2nnc3n2cccc3 C01[X(C16H22N4O1S1)] 126 C1 378 O=C(N[C@@H]1CCC[C@@H]([C@H]1C)C)CSc1nnc2n1cccc2 O=C(N[C@@H]1CCC[C@@H]([C@H]1C)C)CSc1nnc2n1cccc2 C[C@H]1CCC[C@@H](NC(=O)CSc2nnc3ccccn23)[C@@H]1C InChIKey=JLOHXJVFQIFKPW-YNEHKIRRSA-N InChI=1S/C16H22N4OS/c1-11-6-5-7-13(12(11)2)17-15(21)10-22-16-19-18-14-8-3-4-9-20(14)16/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,17,21)/t11-,12+,13+/m0/s1 InChI=1/C16H22N4OS/c1-11-6-5-7-13(12(11)2)17-15(21)10-22-16-19-18-14-8-3-4-9-20(14)16/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,17,21)/t11-,12+,13+/m0/s1/f/h17H C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSc2nnc3n2cccc3 C01[X(C16H22N4O1S1)] 126 C01 378 O=C(N[C@@H]1CCC[C@@H]([C@H]1C)C)CSc1nnc2n1cccc2 O=C(N[C@@H]1CCC[C@@H]([C@H]1C)C)CS[C]1[N][N][C]2[CH]=[CH][CH]=CN12 C[C@H]1CCC[C@@H](NC(=O)CS[C]2[N][N][C]3C=CC=CN23)[C@@H]1C InChIKey=JLOHXJVFQIFKPW-YNEHKIRRSA-N InChI=1S/C16H22N4OS/c1-11-6-5-7-13(12(11)2)17-15(21)10-22-16-19-18-14-8-3-4-9-20(14)16/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,17,21)/t11-,12+,13+/m0/s1 InChI=1/C16H22N4OS/c1-11-6-5-7-13(12(11)2)17-15(21)10-22-16-19-18-14-8-3-4-9-20(14)16/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,17,21)/t11-,12+,13+/m0/s1/f/h17H 1856.6898547729 -1308.8683334 1-A 13621.1812 85 293 378 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96754 -20.53289 -15.65706 -15.58859 -15.58172 -15.56937 -11.36027 -11.32679 -11.30777 -11.30774 -11.27623 -11.26525 -11.26507 -11.25822 -11.25755 -11.23388 -11.22957 -11.21981 -11.21897 -11.21803 -11.21321 -11.21186 -8.97714 -6.66007 -6.65855 -6.65638 -1.42420 -1.40164 -1.26821 -1.24658 -1.15523 -1.13003 -1.10338 -1.06935 -1.04662 -1.03865 -1.02133 -0.95493 -0.92982 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0.00378 0.00369 0.94844 0.07872 0.07695 13.20 24.82 42.15 50.87 71.53 103.27 126.11 176.23 202.72 213.92 239.82 294.96 309.08 322.53 348.58 402.73 450.82 484.23 496.89 528.58 541.64 624.14 645.90 673.49 694.91 716.51 723.71 749.66 778.60 798.03 875.95 894.62 903.10 943.01 1019.31 1093.99 1094.74 1192.09 1197.57 1216.67 1231.63 1270.46 1296.50 1323.48 1347.51 1387.33 1417.30 1456.41 1472.86 1492.22 1499.53 1534.52 1541.06 1550.51 1550.74 1610.10 1614.97 1623.52 1642.15 1652.94 1689.63 1743.83 1748.36 1767.19 1818.28 1837.34 1847.45 1865.47 1870.41 1879.22 1909.43 1955.66 2012.71 2030.22 2035.84 2094.28 2105.64 2111.48 2118.78 2153.93 2163.37 2185.88 2193.04 2198.21 2220.22 2221.31 2228.25 2253.09 2258.31 2307.28 2317.43 2349.67 2353.51 2362.84 2366.99 2369.69 2377.22 2383.72 2394.30 2464.26 2469.05 2502.60 2691.06 2804.45 4516.82 4552.05 4571.64 4577.47 4592.69 4604.82 4618.55 4645.62 4658.53 4671.33 4686.77 4701.73 4710.20 4724.16 4726.25 4743.96 4776.46 4870.21 4901.44 4921.45 4947.20 5546.43 0.397582 0.417493 0.418437 0.344624 -1308.470751 -1308.450841 -1308.449897 -1308.523709 2.475667D-04 MUNgauss RevisionA2.1 retrievium 03-May-2021 DUDE C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSc2nnc3n2cccc3 C05212980 RHF 6-31G(d) (6D,10F) C1 318.151433 |X|Y|Z| 110.886121 28.404544 22.773411 41.549363 19 6 7 16 14 4 1 |36.858105| |12.429982|36.858105| |8.920508|17.466908|0.500000| |7.585469|12.411954|0.248031|36.858105| |4.904805|7.495298|0.191278|12.481012|36.858105| |4.346510|6.428348|0.159438|7.591349|12.485667|36.858105| |4.863184|7.500710|0.190714|6.471275|7.528127|12.438747|36.858105| |4.491046|6.761080|0.202423|5.682180|6.800934|8.896870|17.608089|0.500000| |7.433120|12.310236|0.247187|7.474750|6.370730|7.447674|12.346243|0.246166|36.858105| |6.875619|8.883476|0.174754|6.832295|5.667430|6.799441|8.889905|0.174565|17.434174|0.500000| |6.251515|7.460887|0.192242|4.866840|4.330851|4.873734|7.515836|0.193858|12.423345|0.246811|36.858105| |3.790038|4.975028|0.128328|4.449518|5.000917|7.773244|13.063936|0.259484|7.721584|0.197261|6.474448|53.358707| |3.072430|3.857201|0.105451|3.536386|4.074850|5.743004|7.706718|0.208667|5.204747|0.131950|4.946438|19.232380|36.858105| |2.911511|3.673839|0.105427|3.393663|4.019178|5.301313|6.719145|0.217735|4.597986|0.111899|4.435117|11.511196|15.872667|73.516695| |2.594712|3.069402|0.082651|2.862234|3.177485|4.201539|5.014952|0.131454|3.976962|0.108152|3.951330|10.789019|12.529876|14.190453|36.858105| |2.152507|2.493381|0.069188|2.353878|2.623845|3.242564|3.667884|0.103378|3.016219|0.080447|3.066295|6.533810|6.996247|11.907901|10.512570|388.023441| |1.911665|2.147265|0.058661|2.043044|2.219700|2.679362|2.946084|0.080372|2.562124|0.070652|2.617971|5.101184|4.684139|7.544070|7.108465|77.083720|36.858105| |1.929365|2.141691|0.057584|2.040655|2.184074|2.641906|2.889900|0.076665|2.574534|0.072773|2.621710|5.042032|4.325838|6.632649|6.601795|49.416930|14.823280|53.358707| |1.708968|1.865112|0.050260|1.788388|1.895859|2.233224|2.399448|0.064072|2.188220|0.062059|2.234060|3.997309|3.308173|5.274336|4.490801|34.965169|8.851445|19.096083|53.358707| |1.599267|1.747990|0.047653|1.678664|1.790606|2.084276|2.231197|0.060712|2.022429|0.056520|2.071226|3.643390|3.076169|5.097876|4.016970|35.108176|8.834346|12.168896|20.095753|36.858105| |1.687725|1.870858|0.051475|1.790659|1.935227|2.271030|2.453372|0.067778|2.174482|0.059822|2.229287|4.045015|3.577683|6.062764|4.748727|49.398808|13.959196|11.964047|11.852569|13.858375|53.358707| |1.577038|1.746211|0.048609|1.675843|1.817828|2.095564|2.247614|0.063285|1.992888|0.054176|2.045482|3.591498|3.172711|5.642538|3.889877|41.274859|7.568872|7.355843|7.413603|7.866050|18.795895|36.858105| |1.422949|1.556999|0.043318|1.500651|1.614277|1.830892|1.942952|0.054570|1.752443|0.047875|1.798522|3.039060|2.597839|4.617505|3.080819|29.365841|5.199092|5.821280|6.413920|6.870029|11.096524|14.257208|36.858105| |1.362372|1.476368|0.040748|1.425713|1.519214|1.718688|1.815655|0.050349|1.660714|0.045895|1.702997|2.838509|2.367524|4.113346|2.829168|25.061477|4.691317|5.814912|7.141224|7.981630|9.505985|7.895021|13.174778|36.858105| |1.428870|1.546102|0.042313|1.491348|1.582553|1.806953|1.913766|0.052402|1.756757|0.049030|1.799883|3.035956|2.512564|4.255658|3.094669|26.422844|5.416936|7.306517|10.441177|13.283244|10.750494|6.776870|7.847176|14.195126|36.858105| |17.547560|8.802473|0.210898|7.113027|4.622578|3.856254|4.055452|0.107377|5.442405|0.141565|4.695676|4.375116|2.693600|4.628406|2.299316|13.888300|1.742492|2.383808|2.131596|1.475476|2.116492|1.464768|1.329952|1.273467|1.328975|0.500000| |17.586692|8.702923|0.215268|5.492236|4.044352|3.761912|4.427265|0.117822|6.622027|0.164986|6.858549|4.909969|2.992663|5.069925|2.552708|15.213540|1.904116|2.610267|2.318131|1.597812|2.295550|1.579248|1.426653|1.365421|1.430075|0.302957|0.500000| |17.520531|8.762370|0.173551|6.726518|4.491797|4.162925|4.525522|0.111077|6.816314|0.206757|5.661731|5.043738|2.969891|4.885277|2.573110|14.999868|1.906251|2.655541|2.359057|1.607562|2.286662|1.557425|1.408913|1.359360|1.435294|0.301843|0.301447|0.500000| |7.032307|8.846044|0.215743|17.531354|8.835948|5.515467|4.844967|0.126900|5.468530|0.140236|4.054390|4.874699|2.990282|5.220871|2.477681|14.939971|1.839858|2.492855|2.211643|1.536480|2.224721|1.543895|1.393537|1.324935|1.378407|0.218523|0.144115|0.167684|0.500000| |6.974292|8.840628|0.174354|17.481553|8.860022|6.839120|5.689803|0.131711|6.736862|0.201453|4.483899|5.801187|3.348684|5.543565|2.804204|16.205095|2.019574|2.787699|2.452147|1.675780|2.406837|1.641493|1.475164|1.413455|1.488625|0.178618|0.140469|0.202491|0.303536|0.500000| |4.529021|6.760041|0.203449|8.856506|17.503187|8.861507|6.776631|0.199955|5.618900|0.131357|4.161131|6.258391|3.975541|7.381733|3.058687|18.570477|2.174201|2.865346|2.494691|1.751809|2.601068|1.818213|1.614131|1.506320|1.555130|0.121623|0.108096|0.110440|0.214602|0.173712|0.500000| |4.081375|5.470576|0.140781|8.819513|17.539521|8.838965|5.489361|0.139687|4.789941|0.126778|3.504153|5.638186|3.521411|6.184458|2.868171|17.208528|2.083444|2.799994|2.456658|1.708390|2.497397|1.729356|1.546726|1.461178|1.520214|0.111160|0.094713|0.107750|0.212059|0.214544|0.303532|0.500000| |3.518447|4.828751|0.128397|5.508175|8.802621|17.552889|8.887579|0.217332|5.469644|0.139928|4.076115|9.702022|6.121223|10.615798|4.439412|25.108886|2.845040|3.744652|3.151166|2.182500|3.280755|2.238499|1.941883|1.805555|1.887486|0.089111|0.087443|0.093571|0.123340|0.139883|0.214404|0.211109|0.500000| |4.163418|5.652894|0.132444|6.836661|8.860294|17.483117|8.866652|0.174480|6.713779|0.200227|4.488596|9.719203|5.173127|8.002093|4.120622|22.108620|2.667765|3.673384|3.114055|2.103709|3.069225|2.053448|1.803612|1.714007|1.820761|0.102274|0.099280|0.117380|0.140118|0.201991|0.173753|0.214918|0.302752|0.500000| |4.694007|5.443453|0.142002|4.040376|3.816300|4.547020|6.976136|0.177471|8.754419|0.209274|17.593837|10.132344|5.774641|8.675551|4.742740|25.049592|3.003214|4.120758|3.446276|2.322620|3.411878|2.264132|1.970439|1.866512|1.989188|0.103817|0.139418|0.125302|0.094545|0.106848|0.101544|0.088258|0.109980|0.119368|0.500000| |6.913816|6.690504|0.166858|4.456267|3.766267|4.032993|5.468732|0.140784|8.743399|0.215240|17.588992|6.668448|3.921879|6.314722|3.343433|18.987696|2.360091|3.260978|2.832189|1.925254|2.777404|1.875494|1.669898|1.596941|1.690719|0.139997|0.236347|0.180534|0.106938|0.118173|0.099698|0.087374|0.094721|0.107403|0.303207|0.500000| |5.681237|6.861629|0.209137|4.544068|4.172072|4.491230|6.694062|0.202947|8.774978|0.173318|17.527681|7.616444|4.702702|8.073756|3.689810|21.442330|2.524566|3.364932|2.887351|2.000251|2.963570|2.031794|1.787408|1.675950|1.750848|0.125774|0.179881|0.133912|0.109412|0.111185|0.118003|0.093688|0.108196|0.110118|0.302236|0.301550|0.500000| |3.695677|4.599383|0.113856|4.191636|4.485948|6.653599|9.014665|0.180853|7.065346|0.211525|5.986318|26.030419|9.434068|10.872241|7.663592|31.839999|3.771050|5.334003|4.213395|2.745187|4.042677|2.582641|2.202997|2.093612|2.275031|0.086653|0.097319|0.104600|0.094093|0.117670|0.110784|0.106992|0.165233|0.196873|0.196954|0.134221|0.135986|0.500000| |2.499132|2.936698|0.077643|2.829823|3.163680|4.231793|4.669553|0.117461|3.739233|0.105645|3.546965|9.596982|8.850265|10.980025|17.614152|56.474131|6.745645|9.472974|6.420096|4.065560|6.255625|3.696835|2.987332|2.805992|3.123239|0.061911|0.067267|0.069923|0.067953|0.078648|0.082727|0.081094|0.125644|0.121014|0.114413|0.085330|0.090472|0.210740|0.500000| |2.631095|3.033284|0.081010|2.755674|2.942176|3.772603|4.646061|0.120410|3.989928|0.110404|4.194066|9.673622|8.845941|10.938902|17.619837|56.439744|6.745652|9.456866|6.417738|4.067545|6.261351|3.701551|2.990753|2.808511|3.125267|0.064155|0.073025|0.073134|0.066484|0.075656|0.078319|0.073493|0.105650|0.104469|0.147406|0.100095|0.106472|0.208407|0.303327|0.500000| |1.632129|1.823372|0.051206|1.747358|1.912509|2.204345|2.373330|0.067880|2.076387|0.055756|2.130357|3.770271|3.410376|6.285147|4.051775|46.295560|6.818948|6.480779|6.060359|5.674395|12.386706|17.785357|8.927257|5.574230|4.909674|0.042147|0.045406|0.044428|0.044729|0.047126|0.053654|0.050349|0.066017|0.059172|0.065238|0.053773|0.059449|0.073764|0.104035|0.104184|0.500000| |1.353887|1.478749|0.041377|1.427952|1.536846|1.724033|1.821452|0.051570|1.646708|0.044757|1.689537|2.802520|2.381828|4.309044|2.734619|25.626018|4.158785|4.741008|5.070495|4.953804|7.822828|9.131285|17.759901|8.695907|5.622345|0.035326|0.037741|0.037093|0.037047|0.038844|0.042959|0.041000|0.050858|0.046909|0.050955|0.043663|0.047008|0.055996|0.073312|0.073397|0.213952|0.500000| 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