Version2.1 2021-01-12T17:48:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)CNC(=O)CN(c1ccc2c(c1)OCCO2)C(=O)c3c(c(ns3)C(=O)N)N C06546521 RHF 6-31G(d) (6D,7F) CCOC(=O)CNC(=O)CN(c1ccc2c(c1)OCCO2)C(=O)c3c(c(ns3)C(=O)N)N C01[X(C19H21N5O7S1)] 153 C1 526 CCOC(=O)CNC(=O)CN(C(=O)c1snc(c1N)C(=O)N)c1ccc2c(c1)OCCO2 CCOC(=O)CNC(=O)CN(C(=O)c1snc(c1N)C(=O)N)c1ccc2c(c1)OCCO2 CCOC(=O)CNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c2ccc3OCCOc3c2 InChIKey=TWDVSWQSHLVRBT-UHFFFAOYSA-N InChI=1S/C19H21N5O7S/c1-2-29-14(26)8-22-13(25)9-24(10-3-4-11-12(7-10)31-6-5-30-11)19(28)17-15(20)16(18(21)27)23-32-17/h3-4,7H,2,5-6,8-9,20H2,1H3,(H2,21,27)(H,22,25) InChI=1/C19H21N5O7S/c1-2-29-14(26)8-22-13(25)9-24(10-3-4-11-12(7-10)31-6-5-30-11)19(28)17-15(20)16(18(21)27)23-32-17/h3-4,7H,2,5-6,8-9,20H2,1H3,(H2,21,27)(H,22,25)/f/h22H,21H2 CCOC(=O)CNC(=O)CN(c1ccc2c(c1)OCCO2)C(=O)c3c(c(ns3)C(=O)N)N C01[X(C19H21N5O7S1)] 153 C01 526 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 8 6 8 6 7 6 8 6 7 6 6 6 6 6 6 8 6 6 8 6 8 6 6 6 7 16 6 8 7 7 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 15.99491 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 31.97207 12.00000 15.99491 14.00307 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 18306.2614 21517.9028 37522.3744 0.99633 -0.08559 -0.00141 0.08559 0.99633 0.00269 0.00117 -0.00280 1.00000 1 0.00473 0.00403 0.00231 0.09859 0.08387 0.04810 10.85 28.62 34.00 39.94 44.07 53.90 62.39 74.02 89.85 114.75 118.70 129.74 149.02 158.94 196.13 214.78 224.39 242.08 252.82 262.96 312.85 348.78 382.67 387.76 404.85 411.64 446.69 470.81 484.14 504.83 516.20 537.74 559.64 583.91 634.97 648.06 670.42 715.88 730.34 737.53 755.76 758.84 770.19 789.99 813.16 827.23 865.63 905.61 915.65 929.21 941.10 963.74 997.81 1018.14 1054.93 1061.71 1081.54 1132.24 1153.27 1176.92 1199.56 1226.58 1243.21 1267.61 1279.46 1331.56 1363.69 1365.68 1391.95 1404.70 1437.98 1464.82 1470.64 1515.20 1559.27 1565.68 1587.82 1624.36 1641.14 1662.55 1702.52 1734.60 1737.63 1747.04 1764.39 1778.58 1790.98 1797.65 1827.93 1840.86 1867.84 1880.54 1922.51 1952.39 1962.20 1975.17 2004.04 2015.69 2030.97 2037.53 2048.74 2052.70 2104.74 2172.65 2192.52 2212.84 2225.42 2246.71 2252.08 2270.35 2297.39 2299.58 2302.04 2337.23 2344.70 2352.20 2359.75 2363.50 2380.74 2385.55 2405.43 2434.19 2472.99 2533.97 2568.95 2576.97 2615.44 2622.62 2744.12 2803.30 2819.00 2882.91 4630.49 4635.53 4646.83 4669.07 4672.78 4696.83 4721.98 4730.37 4731.20 4758.14 4758.46 4761.01 4778.63 4878.14 4883.26 4912.35 5481.39 5527.86 5574.38 5649.39 5719.49 0.440785 0.469932 0.470877 0.374700 -1925.112924 -1925.083776 -1925.082832 -1925.179009 3.225792D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE CCOC(=O)CNC(=O)CN(c1ccc2c(c1)OCCO2)C(=O)c3c(c(ns3)C(=O)N)N C06546521 RHF 6-31G(d) (6D,10F) C1 463.116170 |X|Y|Z| 104.880343 96.967936 27.978880 65.773486 17 6 7 8 16 12 2 2 1 |36.858105| |12.590034|36.858105| |8.032556|13.323507|73.516695| |5.280984|8.106639|25.776868|36.858105| |4.594774|7.126114|15.262872|16.002545|73.516695| |4.073587|5.179906|14.519593|12.617864|14.170002|36.858105| |3.208907|4.007583|9.496715|7.923651|12.646832|13.248156|53.358707| |2.683801|3.168342|7.147936|5.171577|8.425778|7.849776|19.293664|36.858105| |2.605072|2.964833|6.713885|4.510724|7.026541|6.915042|11.592517|15.856293|73.516695| |2.279958|2.668272|5.657904|3.973134|7.047478|5.037940|10.711949|12.478633|14.146624|36.858105| |2.000179|2.274052|4.730702|3.158016|5.524207|3.906110|7.122575|7.687672|12.077752|13.204239|53.358707| |1.937502|2.189476|4.503578|2.964467|5.206446|3.569132|6.187531|5.963246|9.783859|7.802835|18.070644|36.858105| |1.979079|2.204023|4.571115|2.941121|5.015843|3.596361|5.833937|5.482883|10.047597|5.755592|10.615572|13.750888|36.858105| |1.871795|2.063318|4.190182|2.640370|4.547187|3.086814|4.778151|4.095142|7.382459|4.219718|6.994405|7.959202|13.773852|36.858105| |1.749872|1.936283|3.848761|2.428568|4.296481|2.733632|4.263170|3.514591|6.047365|3.819281|6.168354|6.879529|7.935505|13.774151|36.858105| |1.719457|1.924543|3.804546|2.439114|4.409451|2.719132|4.391434|3.629996|5.986908|4.271715|6.995518|7.950509|6.870645|7.943344|13.703841|36.858105| |1.802008|2.037922|4.084369|2.671498|4.835484|3.049748|5.171999|4.496622|7.171947|5.896337|10.632931|13.770919|7.938323|6.889741|7.938851|13.785426|36.858105| |1.593094|1.777577|3.444899|2.188259|4.019780|2.365501|3.753942|2.990821|4.909164|3.496858|5.406876|5.254289|4.612136|5.220591|7.950279|14.028085|8.080835|73.516695| |1.482714|1.632225|3.134103|1.953356|3.559008|2.092269|3.217402|2.531797|4.262294|2.833405|4.329428|4.050605|3.888895|4.686254|7.073973|8.198774|5.316727|24.093965|36.858105| |1.561209|1.711375|3.291133|2.035372|3.673571|2.178377|3.286782|2.555912|4.352139|2.744015|4.114293|3.883126|4.036327|5.297244|8.174756|7.060481|4.677472|14.193541|12.583852|36.858105| |1.641906|1.795200|3.509712|2.171543|3.848697|2.383569|3.593741|2.862068|4.976284|3.021274|4.663563|4.617630|5.250272|8.076249|14.041817|7.951526|5.220938|12.076764|7.970604|13.551575|73.516695| |1.801611|2.011485|4.122231|2.672968|4.658755|3.227889|5.483980|5.468875|9.564612|7.622624|18.972213|7.935013|5.823845|4.223808|3.801820|4.248462|5.890389|6.170034|2.875589|2.681032|5.343184|36.858105| |1.635953|1.805238|3.645473|2.320525|4.057958|2.733242|4.462188|4.180785|7.489842|5.336204|11.586306|7.120223|5.553537|4.280751|3.947195|4.417517|5.862251|6.471851|3.058473|2.791503|5.583340|15.842099|73.516695| |1.800551|2.000991|4.095455|2.633597|4.566472|3.165800|5.247005|5.052197|9.013343|6.396048|10.460498|5.040491|4.171205|3.238742|2.945525|3.212276|4.115196|4.913007|2.358919|2.222128|4.339767|12.780276|14.590568|36.858105| |1.621791|1.785347|3.579697|2.263786|3.971407|2.622417|4.200237|3.753950|6.641228|4.572199|7.082811|3.909826|3.315138|2.723130|2.553437|2.800945|3.458225|4.446344|2.167491|2.014469|3.861683|7.619110|11.803573|13.954386|36.858105| |1.623316|1.773413|3.543403|2.212167|3.854771|2.540259|3.944757|3.405812|6.117117|3.852245|5.474457|3.144186|2.784905|2.336017|2.182134|2.344940|2.799791|3.771904|1.871686|1.765841|3.367340|5.121152|8.004572|8.313843|13.132509|36.858105| |1.778043|1.942241|3.932924|2.452949|4.205493|2.868314|4.399656|3.813345|7.009862|4.070119|5.504529|3.128227|2.833172|2.354435|2.161719|2.286328|2.716575|3.641078|1.811763|1.737325|3.335872|4.842880|7.232868|7.742935|8.206415|14.832688|53.358707| |1.997299|2.211172|4.611972|2.943995|4.956948|3.643346|5.809962|5.523196|10.557566|5.741322|7.655312|4.021637|3.627573|2.872158|2.561406|2.691240|3.282058|4.154277|2.039177|1.975788|3.861245|6.562702|8.752258|10.967567|7.495011|7.843597|15.845533|388.023441| |1.467190|1.587013|3.116296|1.916256|3.362107|2.142373|3.247251|2.697285|4.823233|2.990000|4.209899|2.557924|2.304077|1.994093|1.892055|2.027202|2.355296|3.333570|1.678968|1.579599|2.976310|3.750058|6.253721|5.106757|7.295287|12.687058|10.760381|35.065716|36.858105| |1.360421|1.468941|2.861410|1.755954|3.102633|1.943841|2.948103|2.434121|4.323963|2.735401|3.931801|2.449390|2.198736|1.929115|1.854665|1.999977|2.305108|3.328636|1.683641|1.567917|2.934291|3.513505|6.124819|4.465303|6.454450|8.062928|7.419055|28.303964|15.821016|73.516695| |1.467823|1.576189|3.080057|1.872677|3.271293|2.074172|3.076037|2.499191|4.494542|2.673815|3.655079|2.255859|2.070321|1.809067|1.711790|1.813724|2.077090|2.993836|1.520774|1.445772|2.718771|3.113236|5.149078|4.074271|5.063601|7.939768|9.578573|31.225530|14.210587|15.091232|53.358707| |1.479963|1.623818|3.209658|2.017764|3.582504|2.286041|3.632287|3.154140|5.504045|3.877113|6.165150|3.675816|3.091387|2.621236|2.531062|2.827598|3.446392|4.596456|2.245844|2.041132|3.861629|6.374127|11.756381|7.800257|13.976757|7.668084|7.212760|34.891636|6.219684|11.934159|5.916347|53.358707| |17.577638|8.853984|12.874004|4.908102|7.437331|4.002499|4.269165|2.662678|4.660800|2.251683|2.693780|1.893684|1.931955|1.810771|1.683253|1.656552|1.748232|2.721408|1.423515|1.490054|2.796923|1.801366|2.901399|1.823953|1.646794|1.666300|2.506372|14.629686|1.508501|2.473104|2.070266|2.032838|0.500000| |17.559634|8.907076|10.207045|4.278041|7.075872|3.371721|3.791400|2.366087|4.063837|2.060543|2.480691|1.773344|1.801806|1.719102|1.625030|1.602700|1.669537|2.667177|1.403371|1.474607|2.732337|1.652802|2.687161|1.651872|1.502818|1.505364|2.226587|12.891302|1.372917|2.274412|1.872672|1.881204|0.300709|0.500000| |17.577681|8.854010|12.873994|4.908377|7.437341|4.003681|4.267656|2.661939|4.663111|2.246244|2.717107|1.958674|2.032233|1.939483|1.801851|1.748382|1.815921|2.868418|1.511066|1.607213|3.022478|1.793663|2.910619|1.774943|1.592985|1.584508|2.355649|13.915184|1.429340|2.362676|1.937918|1.983201|0.300855|0.300708|0.500000| |8.807323|17.624061|16.518227|7.267520|12.806009|4.748947|5.266251|3.066701|5.037530|2.631954|3.069343|2.209848|2.225144|2.112579|2.003854|1.990419|2.084562|3.288276|1.701897|1.796085|3.324731|1.978160|3.175527|1.938605|1.731603|1.700944|2.506087|14.907020|1.524368|2.526601|2.045752|2.163856|0.172958|0.211504|0.211146|0.500000| |8.807334|17.624074|16.518218|7.266625|12.805979|4.746974|5.269069|3.067821|5.034622|2.640673|3.035980|2.118136|2.095919|1.949848|1.845000|1.858493|1.984351|3.072803|1.580094|1.637419|3.032377|1.988458|3.163616|2.002675|1.801033|1.802851|2.689028|15.791370|1.621042|2.662377|2.202542|2.228493|0.211146|0.211505|0.172958|0.302214|0.500000| |4.018009|4.827743|13.120593|8.965888|10.986185|17.581251|12.388576|6.917182|12.134340|4.588564|4.979759|3.248737|3.273788|2.796875|2.470482|2.458142|2.764211|3.826495|1.918880|1.981670|3.854848|3.154445|4.740593|3.221229|2.681375|2.666743|4.212084|27.968808|2.245320|3.574791|2.999996|3.131302|0.115681|0.091974|0.108127|0.116952|0.126640|0.500000| |4.012472|4.824787|13.091401|8.970527|11.009968|17.577742|12.384797|6.912304|12.160471|4.551279|5.135829|3.613597|3.842438|3.351130|2.896302|2.791472|3.058282|4.270692|2.150429|2.283703|4.514602|3.116258|4.783520|2.976098|2.469491|2.368685|3.600442|23.802875|2.009296|3.267624|2.638334|2.961968|0.107865|0.091897|0.115552|0.126768|0.116855|0.304074|0.500000| |3.149358|4.043791|9.040041|7.783336|15.078465|9.126553|26.041394|9.295917|10.825732|7.426634|6.635054|4.322520|3.917862|3.309453|3.071374|3.251554|3.825958|5.049717|2.409310|2.438040|4.634213|3.774314|5.538006|3.595463|2.957577|2.765921|4.108145|27.125280|2.310221|3.763510|2.973854|3.550789|0.084169|0.077283|0.084208|0.111437|0.111346|0.187340|0.188401|0.500000| |2.291532|2.722275|5.662450|4.040865|7.538457|4.792571|10.160951|8.853058|10.568513|17.579984|12.573069|7.426361|5.376687|4.215184|4.024759|4.696375|6.514574|6.943874|3.075541|2.960276|5.658973|5.885156|8.158261|4.912143|3.852492|3.288276|4.614057|31.139732|2.662544|4.417053|3.266144|4.705997|0.061945|0.057960|0.062588|0.076144|0.075000|0.116000|0.120615|0.228888|0.500000| |2.213809|2.583311|5.403121|3.751006|6.738409|4.584991|9.128701|8.971128|11.593874|17.620554|12.447055|5.713135|4.440582|3.442322|3.190881|3.578178|4.747593|5.453817|2.527483|2.416672|4.639287|7.238320|8.957820|7.373169|5.298194|4.539360|6.587303|48.334661|3.426606|5.464083|4.148005|5.853086|0.061392|0.055874|0.059800|0.069908|0.072478|0.122191|0.111185|0.183219|0.304463|0.500000| |2.065468|2.281046|4.812394|3.064937|5.080342|3.889871|6.118286|5.980341|12.407421|5.605935|9.781574|8.942819|17.756960|8.900505|5.642515|4.953924|5.655698|6.508969|3.204250|3.354250|7.531590|5.712940|9.322635|4.330513|3.372333|2.893393|4.108325|28.319121|2.370117|3.964717|2.923109|4.145867|0.056498|0.051785|0.059157|0.063127|0.059939|0.100411|0.117866|0.109041|0.136206|0.122756|0.500000| |1.860783|2.021827|4.096065|2.526366|4.291868|2.937082|4.356032|3.640570|6.787801|3.567569|5.655973|5.643769|8.879505|17.736811|8.999298|5.665775|4.962486|7.510989|4.070599|4.845233|13.225795|3.571363|6.442259|2.870158|2.448773|2.146268|2.969264|18.712553|1.852316|3.181657|2.311630|3.196989|0.050000|0.047458|0.054124|0.057474|0.052624|0.074566|0.090590|0.082989|0.097819|0.083076|0.212776|0.500000| |1.741566|1.976820|3.918943|2.570656|4.738155|2.876543|4.911262|4.169991|6.501264|5.777449|9.705342|8.881216|5.637005|4.962558|5.660191|8.986582|17.736473|13.206399|4.858107|4.060768|7.506656|5.794368|10.170678|4.201865|3.643538|2.914528|3.774710|23.225246|2.466591|4.330583|2.934932|5.080244|0.047028|0.045073|0.048303|0.056093|0.054131|0.073079|0.078212|0.103841|0.184474|0.137650|0.124118|0.107720|0.500000| |1.421180|1.563280|2.968182|1.842862|3.388413|1.942649|2.968167|2.296615|3.843334|2.564281|3.816015|3.412846|3.233872|3.737635|5.127226|5.937523|4.372648|16.890294|17.627637|8.832344|10.160847|2.561746|4.798083|2.152902|2.005940|1.749603|2.300596|13.349419|1.586543|2.839612|1.964555|2.844458|0.037835|0.037598|0.040102|0.045436|0.042227|0.049604|0.055063|0.062399|0.077869|0.064632|0.076144|0.092685|0.117706|0.500000| |1.402417|1.532256|2.947499|1.825120|3.297259|1.970159|3.012501|2.403140|4.112761|2.687882|4.207382|3.891672|3.781706|4.523636|6.440283|7.035334|4.926968|16.546389|17.547147|8.882862|12.779257|2.886802|5.626913|2.363888|2.194155|1.885474|2.465033|14.388961|1.698542|3.048800|2.084725|3.132865|0.037622|0.036863|0.039710|0.044051|0.041262|0.050772|0.056267|0.061978|0.079072|0.067251|0.087566|0.110917|0.125456|0.299759|0.500000| |1.650622|1.822365|3.486409|2.164432|3.944404|2.283662|3.441078|2.616558|4.387592|2.784046|4.037366|3.748081|3.847632|4.868298|6.963453|6.389632|4.484324|12.814158|8.890813|17.542721|16.548269|2.580956|4.661842|2.164589|1.954688|1.727419|2.329496|13.874528|1.544484|2.711764|1.934756|2.671341|0.043426|0.043374|0.047218|0.053680|0.048314|0.057035|0.066502|0.071787|0.085153|0.067922|0.089793|0.124059|0.109965|0.213315|0.173931|0.500000| |1.464927|1.589228|3.032562|1.851095|3.327829|1.966991|2.916527|2.253607|3.884757|2.384683|3.551188|3.235531|3.409645|4.369337|5.938283|5.127406|3.737795|10.167885|8.828458|17.626591|16.893867|2.366676|4.405197|1.999017|1.833150|1.622885|2.173055|12.767730|1.465964|2.594902|1.835186|2.535787|0.038876|0.038611|0.042005|0.046294|0.042217|0.050143|0.057407|0.059860|0.070494|0.059207|0.081503|0.117724|0.092628|0.209011|0.212928|0.299851|0.500000| |1.559054|1.671995|3.285644|1.992398|3.452367|2.219184|3.261148|2.642285|4.791864|2.762234|3.708321|2.274250|2.104533|1.829794|1.716633|1.806335|2.068877|2.962728|1.504730|1.442234|2.723316|3.106385|5.035327|4.099881|4.772181|7.493532|11.068080|34.351079|9.341253|10.827892|26.093595|5.333287|0.045161|0.040432|0.041908|0.043966|0.047749|0.066455|0.057296|0.063792|0.068232|0.087776|0.061287|0.047887|0.059163|0.039592|0.041921|0.039530|0.037332|0.500000| |1.373790|1.466704|2.840270|1.713946|3.003234|1.876169|2.756673|2.211737|3.971489|2.355220|3.227122|2.033381|1.878611|1.662917|1.583723|1.674479|1.895116|2.788651|1.427148|1.356104|2.537237|2.713410|4.575170|3.398543|4.142240|5.747780|7.012965|25.421089|9.466175|13.636632|26.076624|5.147655|0.039530|0.035955|0.037024|0.038931|0.041862|0.055150|0.048956|0.054697|0.059601|0.073480|0.053878|0.043568|0.054681|0.037802|0.040005|0.037019|0.035300|0.307283|0.500000| |1.459589|1.600056|3.164851|1.989235|3.528392|2.260020|3.597209|3.150020|5.524736|3.902087|6.596502|4.073023|3.391038|2.879094|2.796266|3.149334|3.858461|5.084092|2.475152|2.223167|4.230022|7.068455|15.254560|7.165048|9.529270|5.755865|6.028367|31.569312|4.774483|9.106597|4.885126|26.030431|0.040724|0.037860|0.040139|0.043763|0.044520|0.062492|0.060497|0.071644|0.097578|0.114850|0.091229|0.070972|0.115642|0.063350|0.071348|0.058690|0.056178|0.091974|0.088769|0.500000| |1.391944|1.516484|2.973261|1.849662|3.284266|2.070649|3.226774|2.739411|4.817007|3.248594|4.991505|3.089074|2.676115|2.320810|2.252148|2.485723|2.937957|4.109889|2.043872|1.863329|3.499586|4.814038|8.962561|5.812696|9.512835|7.242757|6.679203|30.040032|7.101797|16.037669|6.455289|26.034352|0.039126|0.036261|0.038022|0.041181|0.042587|0.058249|0.054845|0.064543|0.081860|0.099619|0.073700|0.058596|0.087787|0.053321|0.058400|0.049789|0.047711|0.113425|0.117295|0.312277|0.500000| 1922.996316 -11237.722096 4258.073058 -222.454232 -5279.106955 3353.553191 -1925.553763 2.001330 4061800000000011 44F8FC82F3C2A454 447A6E8EC2641DF8 41366EC600000000 4010000000000000 42CEED99C5A2B900