Version2.1 2020-12-14T19:10:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)N[C@H]1CCCc2c1cccc2)Sc3nnc(n3C4CC4)c5c[nH]c6c5cccc6 C09478612 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)N[C@H]1CCCc2c1cccc2)Sc3nnc(n3C4CC4)c5c[nH]c6c5cccc6 C01[X(C26H27N5O1S1)] 174 C1 553 C[C@H](C(=O)N[C@H]1CCCc2c1cccc2)Sc1nnc(n1C1CC1)c1c[nH]c2c1cccc2 C[C@H](C(=O)N[C@H]1CCCc2c1cccc2)Sc1nnc(n1C1CC1)c1c[nH]c2c1cccc2 C[C@@H](Sc1nnc(n1C2CC2)c3c[nH]c4ccccc34)C(=O)N[C@H]5CCCc6ccccc56 InChIKey=GDWFAPZIXLKREC-MWTRTKDXSA-N InChI=1S/C26H27N5OS/c1-16(25(32)28-23-12-6-8-17-7-2-3-9-19(17)23)33-26-30-29-24(31(26)18-13-14-18)21-15-27-22-11-5-4-10-20(21)22/h2-5,7,9-11,15-16,18,23,27H,6,8,12-14H2,1H3,(H,28,32)/t16-,23+/m1/s1 InChI=1/C26H27N5OS/c1-16(25(32)28-23-12-6-8-17-7-2-3-9-19(17)23)33-26-30-29-24(31(26)18-13-14-18)21-15-27-22-11-5-4-10-20(21)22/h2-5,7,9-11,15-16,18,23,27H,6,8,12-14H2,1H3,(H,28,32)/t16-,23+/m1/s1/f/h28H C[C@H](C(=O)N[C@H]1CCCc2c1cccc2)Sc3nnc(n3C4CC4)c5c[nH]c6c5cccc6 C01[X(C26H27N5O1S1)] 174 C01 553 C[C@H](C(=O)N[C@H]1CCCc2c1cccc2)Sc1nnc(n1C1CC1)c1c[nH]c2c1cccc2 O=C([C@H](S[C]1[N][N][C]([N@@]1C1CC1)[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)C)N[C@H]1CCC[C]2[C]1[CH][CH][CH][CH]2 C[C@@H](S[C]1[N][N][C](N1C2CC2)C3=CN[C]4[CH][CH][CH][CH][C]34)C(=O)N[C@H]5CCC[C]6[CH][CH][CH][CH][C]56 InChIKey=GDWFAPZIXLKREC-MWTRTKDXSA-N InChI=1S/C26H27N5OS/c1-16(25(32)28-23-12-6-8-17-7-2-3-9-19(17)23)33-26-30-29-24(31(26)18-13-14-18)21-15-27-22-11-5-4-10-20(21)22/h2-5,7,9-11,15-16,18,23,27H,6,8,12-14H2,1H3,(H,28,32)/t16-,23+/m1/s1 InChI=1/C26H27N5OS/c1-16(25(32)28-23-12-6-8-17-7-2-3-9-19(17)23)33-26-30-29-24(31(26)18-13-14-18)21-15-27-22-11-5-4-10-20(21)22/h2-5,7,9-11,15-16,18,23,27H,6,8,12-14H2,1H3,(H,28,32)/t16-,23+/m1/s1/f/h28H 3291.9239758526 -1744.9017248 1-A 24978.3300 121 432 553 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0.7627 0.8322 0.6644 0.2735 0.1954 0.8536 0.2727 0.8138 0.5597 0.2445 0.3678 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 57 58 59 60 6 6 1 6 8 7 6 1 6 6 6 6 6 6 6 6 6 16 6 7 7 6 7 6 6 6 6 6 7 1 6 6 6 6 6 6 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 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 7202.4547 40793.6053 42758.6367 0.99999 0.00205 0.00432 -0.00201 0.99995 -0.01005 -0.00434 0.01004 0.99994 1 0.01203 0.00212 0.00203 0.25057 0.04424 0.04221 6.52 16.64 26.28 42.79 44.96 65.41 82.88 83.95 106.41 152.97 159.32 177.68 190.64 202.87 229.60 243.80 283.18 306.12 331.36 349.02 357.26 394.48 423.73 425.56 457.80 463.62 492.85 525.12 546.83 573.82 603.26 615.57 681.09 684.74 690.90 704.52 720.81 727.03 757.72 774.04 803.96 846.02 863.35 911.02 924.44 937.11 946.89 990.56 1019.13 1032.89 1075.72 1111.94 1123.55 1139.65 1166.71 1201.62 1203.54 1214.74 1227.06 1227.87 1231.65 1242.83 1263.48 1316.28 1347.57 1371.86 1382.47 1389.44 1397.62 1424.88 1432.98 1440.91 1478.39 1502.67 1522.50 1545.20 1563.24 1564.43 1585.48 1598.95 1604.32 1614.05 1626.18 1639.75 1648.61 1698.74 1713.72 1722.83 1737.67 1738.43 1743.67 1745.55 1748.65 1753.97 1771.23 1779.57 1784.71 1795.01 1815.66 1835.22 1863.82 1883.54 1893.37 1895.36 1899.87 1905.17 1911.86 1962.62 1963.51 1981.96 1995.47 2002.19 2040.71 2044.98 2058.73 2104.59 2106.72 2140.33 2150.77 2182.25 2186.31 2190.15 2215.69 2221.94 2241.40 2254.10 2297.16 2316.42 2330.07 2339.91 2344.73 2356.27 2358.76 2361.74 2376.42 2392.11 2396.56 2397.34 2426.14 2437.61 2457.19 2546.36 2557.47 2589.38 2606.10 2629.09 2789.02 4581.22 4592.14 4603.91 4620.50 4655.17 4670.38 4685.39 4710.75 4730.33 4770.01 4783.12 4790.44 4793.54 4807.16 4815.43 4826.59 4836.30 4845.35 4857.16 4866.66 4874.40 4907.30 4914.30 4928.28 4978.65 5577.48 5641.72 0.528981 0.556228 0.557172 0.465249 -1744.372743 -1744.345497 -1744.344553 -1744.436475 3.083079D-04 MUNgauss RevisionA2.0 retrievium 14-Dec-2020 DUDE C[C@H](C(=O)N[C@H]1CCCc2c1cccc2)Sc3nnc(n3C4CC4)c5c[nH]c6c5cccc6 C09478612 RHF 6-31G(d) (6D,10F) C1 457.193632 |X|Y|Z| 143.757385 40.569292 51.636076 67.028619 31 6 7 16 25 5 1 |36.858105| |12.460022|36.858105| |8.855380|17.659841|0.500000| |7.598526|12.500078|0.244494|36.858105| |6.319172|8.008616|0.162886|15.841899|73.516695| |5.534976|7.848361|0.210973|14.142886|15.061708|53.358707| |4.059620|4.996999|0.133513|7.735108|12.035170|17.807806|36.858105| |3.860450|4.726398|0.120193|7.509589|13.912970|12.740721|17.604069|0.500000| |3.820647|4.195131|0.111691|5.808589|9.697954|10.530093|12.449994|0.248247|36.858105| |2.932079|3.168426|0.085473|4.078101|7.171914|6.825752|7.581337|0.186707|12.496428|36.858105| |2.611631|2.875953|0.080495|3.535534|5.967213|6.107919|6.360963|0.149461|7.634000|12.480100|36.858105| |2.714931|3.137025|0.089557|3.881384|6.345464|7.073019|7.476395|0.169258|6.624131|7.517318|12.546924|36.858105| |3.236090|3.958275|0.112799|5.205576|8.159895|10.576516|12.476894|0.248217|7.484863|6.601793|7.475678|13.663692|36.858105| |3.092719|3.927921|0.115207|4.838871|7.479596|9.017726|7.546768|0.182975|4.975155|4.463511|4.992184|7.922724|13.656768|36.858105| |2.561503|3.123746|0.092536|3.599297|5.744872|6.153292|5.004343|0.127087|3.844192|3.718614|4.420792|6.824186|7.873591|13.803424|36.858105| 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|17.529478|8.840489|0.212172|6.912402|10.092584|7.727345|4.248051|0.108054|4.246271|3.180714|2.810583|2.857955|3.350525|3.098310|2.570707|2.329334|2.428159|36.046346|4.394005|6.355657|4.856896|3.109140|4.583715|2.888430|2.523229|2.884242|2.521702|2.208630|2.652698|0.049525|1.983197|2.305729|2.356904|2.051471|1.813935|1.785758|0.301286|0.500000| |17.608319|8.818176|0.173609|6.960669|12.156201|6.678811|3.845044|0.106026|3.681912|2.876812|2.507334|2.568216|3.028913|2.869169|2.389500|2.144564|2.207072|45.207393|4.803971|6.181470|4.757254|3.225849|5.051587|3.307516|2.908063|3.513762|2.605337|2.309199|2.742267|0.051312|2.018417|2.331275|2.327970|2.017786|1.804656|1.801004|0.299290|0.300439|0.500000| |5.380059|7.523348|0.242294|9.405825|10.860122|26.061900|9.020438|0.181890|6.475862|4.484978|4.301733|5.073924|7.215349|6.595641|4.671482|3.915496|4.032996|34.398786|4.103337|5.746638|4.539262|2.976439|4.402866|2.830547|2.351690|2.642004|2.450572|2.221695|2.646496|0.049978|1.925499|2.187586|2.155452|1.885438|1.709901|1.721155|0.124176|0.157791|0.125427|0.500000| |4.179629|4.364957|0.110819|6.120191|11.079552|9.450952|8.905972|0.222896|17.566334|8.778790|5.519838|4.863935|5.507534|4.103631|3.249482|3.101533|3.587591|23.508353|2.697486|3.617183|3.047412|2.090034|3.107259|2.134413|1.883917|2.142778|1.803454|1.676041|2.049398|0.039357|1.491579|1.651144|1.640865|1.478394|1.360703|1.363675|0.094408|0.130031|0.116239|0.156510|0.500000| |3.909777|4.185967|0.116094|5.342140|8.360531|9.833952|8.857482|0.175207|17.501152|8.866922|7.065326|6.131360|6.576523|4.636343|3.698740|3.616547|4.334623|21.987312|2.672456|3.720648|3.154184|2.118513|3.071376|2.064592|1.811880|2.014534|1.831058|1.690753|2.076111|0.039776|1.522235|1.690667|1.694091|1.528698|1.400754|1.396047|0.091504|0.126037|0.101087|0.191902|0.302433|0.500000| |2.782078|3.031536|0.080361|3.946747|7.290117|6.304333|6.999287|0.202179|8.860093|17.512137|8.838471|6.618536|6.126857|4.354277|3.645512|3.738077|4.694536|18.351599|2.175186|2.887092|2.525092|1.769747|2.611602|1.842254|1.639218|1.834079|1.567498|1.490454|1.839970|0.035768|1.325536|1.439143|1.415267|1.290664|1.207090|1.219403|0.067006|0.081697|0.077320|0.111750|0.209281|0.173700|0.500000| |2.747873|2.860066|0.077014|3.539354|6.296752|5.624747|5.507597|0.140334|8.819762|17.548948|8.839780|5.501365|4.845938|3.578874|3.098723|3.250018|4.106869|16.795219|2.049116|2.784533|2.445797|1.690363|2.453330|1.706445|1.533105|1.696772|1.501139|1.414851|1.759685|0.034125|1.281964|1.396374|1.391622|1.275853|1.186904|1.187785|0.066657|0.083848|0.075553|0.105368|0.213688|0.209947|0.303211|0.500000| |2.287602|2.493404|0.069472|3.000135|5.182410|4.945265|4.866332|0.123621|5.536394|8.818521|17.547016|8.908591|5.692758|4.244869|4.000458|4.747608|7.148741|15.295180|1.913269|2.600340|2.327038|1.620363|2.332195|1.631619|1.457768|1.589721|1.456738|1.389849|1.734678|0.033842|1.255168|1.353808|1.337814|1.231352|1.155893|1.164151|0.057001|0.067623|0.061675|0.096757|0.123241|0.141892|0.217085|0.208409|0.500000| |2.582714|2.792038|0.079451|3.316272|5.481781|5.695995|5.390166|0.123644|6.748612|8.881286|17.496541|8.918784|6.086603|4.389766|3.994547|4.552644|6.543348|16.383126|2.076090|2.882224|2.557013|1.747752|2.491381|1.708498|1.519397|1.652105|1.557522|1.466680|1.828271|0.035434|1.334937|1.453928|1.450869|1.331319|1.238163|1.237965|0.064136|0.078570|0.068055|0.116603|0.140280|0.204320|0.174170|0.219377|0.304221|0.500000| |3.426553|4.602754|0.135033|5.643525|8.486089|10.023715|7.059168|0.182429|4.564989|3.905665|4.069791|5.643129|8.917553|17.723173|8.961413|5.663796|4.984170|29.803896|3.559417|4.609413|3.925786|2.760981|4.168848|2.860458|2.342489|2.614154|2.357626|2.241848|2.659548|0.051091|1.872738|2.063172|1.960371|1.730317|1.613990|1.665006|0.084831|0.092537|0.087777|0.199556|0.110154|0.118077|0.107406|0.089294|0.097687|0.101791|0.500000| |2.425125|2.961460|0.088271|3.286692|5.275238|5.346551|4.091338|0.107261|3.222545|3.090020|3.537932|4.926509|5.618849|8.934494|17.715366|8.891254|5.655648|20.123995|2.645123|3.531874|3.224325|2.294501|3.305524|2.309173|1.957728|2.090213|2.061378|2.010407|2.449581|0.047815|1.720429|1.847093|1.754131|1.581571|1.500497|1.553423|0.062730|0.066655|0.062853|0.113538|0.078198|0.086810|0.085011|0.073478|0.090997|0.090855|0.216273|0.500000| |2.036725|2.351191|0.069053|2.627625|4.327808|4.282067|3.533162|0.091182|3.085584|3.236099|4.102956|5.617851|4.928045|5.654314|8.892255|17.712810|8.931887|15.456377|2.041245|2.780143|2.568231|1.810177|2.562129|1.793968|1.573101|1.668271|1.654985|1.609552|2.007955|0.039435|1.431785|1.525080|1.477193|1.357419|1.290727|1.319690|0.052721|0.057607|0.053380|0.090377|0.073532|0.084378|0.087738|0.078245|0.112595|0.106736|0.124337|0.213767|0.500000| |2.104319|2.359598|0.068030|2.723608|4.545614|4.533298|4.071560|0.102118|3.915399|4.604837|7.110297|8.927513|5.647009|4.981726|5.661206|8.952671|17.692836|14.868843|1.920318|2.629907|2.392301|1.667848|2.370439|1.652821|1.465439|1.572489|1.512690|1.453251|1.817902|0.035567|1.310454|1.405603|1.380850|1.272628|1.200906|1.214945|0.053589|0.061102|0.055610|0.093658|0.089558|0.107133|0.119794|0.110453|0.214300|0.181043|0.108020|0.124277|0.215973|0.500000| |3.097223|3.657190|0.100136|3.189003|5.434739|3.867738|2.443453|0.069574|2.098992|1.852452|1.793629|1.995624|2.329742|2.594001|2.367129|2.020533|1.888834|38.500777|6.259462|6.327817|6.285518|6.127032|12.286723|17.705420|8.615410|8.635043|5.296891|5.627996|5.526888|0.102754|3.438573|3.782367|3.108607|2.583361|2.468747|2.750234|0.088696|0.074258|0.083287|0.078251|0.058492|0.056807|0.051764|0.047378|0.046155|0.047880|0.084355|0.069107|0.052476|0.047412|0.500000| |2.534980|2.732378|0.073759|2.412708|4.235292|2.937983|1.910919|0.054446|1.711122|1.535859|1.478363|1.600541|1.811505|1.949267|1.809664|1.600245|1.521720|25.843995|4.126256|4.667770|4.931765|4.720968|7.601914|8.626056|17.714000|8.576637|4.891672|5.618410|6.068672|0.116420|3.691774|3.807675|3.101115|2.658977|2.622836|2.988791|0.074446|0.061775|0.070207|0.059307|0.048347|0.046545|0.042957|0.040036|0.038483|0.039771|0.060828|0.052164|0.042091|0.038923|0.212599|0.500000| |2.916356|3.035617|0.082243|2.558287|4.418513|3.078348|1.962483|0.055154|1.778106|1.574673|1.508151|1.619861|1.834742|1.947490|1.789785|1.589813|1.526651|28.336109|4.971817|5.720851|6.251748|6.198841|9.546186|8.630852|17.743264|8.640334|6.207648|5.988175|6.409228|0.114210|4.266574|4.797598|3.934040|3.229605|3.055489|3.384628|0.089313|0.070114|0.079926|0.062793|0.050546|0.048938|0.043568|0.041259|0.038979|0.040934|0.060559|0.051005|0.041615|0.039078|0.171603|0.292740|0.500000| |3.964694|4.136066|0.103197|3.433042|6.144721|3.861897|2.415035|0.069303|2.164246|1.876597|1.751473|1.874471|2.168585|2.266220|2.012410|1.771977|1.724004|44.580063|6.271261|6.325752|5.763632|4.970415|9.545904|8.609380|8.646301|17.745064|4.085949|3.777377|4.184070|0.077385|2.888221|3.297586|2.967206|2.488150|2.299462|2.430986|0.117899|0.089871|0.114696|0.076118|0.062843|0.058532|0.052338|0.048872|0.044878|0.047003|0.071570|0.056306|0.045599|0.043738|0.171795|0.171103|0.212781|0.500000| |3.157221|3.480174|0.088284|3.129242|5.733343|3.619068|2.335328|0.068393|2.057924|1.820970|1.712838|1.853143|2.141833|2.280844|2.049452|1.793230|1.723735|36.863663|4.811888|4.995416|4.683748|4.102270|7.620488|8.630949|8.567525|17.725363|3.621043|3.661334|4.064459|0.077659|2.677371|2.907260|2.550195|2.191303|2.090147|2.262184|0.089210|0.074446|0.091099|0.070536|0.059107|0.054830|0.051561|0.047093|0.044311|0.045448|0.072442|0.058102|0.046381|0.043679|0.213754|0.208399|0.170818|0.292881|0.500000| |2.415836|2.685703|0.077131|2.345557|3.937351|2.982523|1.925062|0.053487|1.708496|1.535615|1.515833|1.669827|1.885612|2.083306|1.979298|1.735324|1.616595|23.839735|4.275349|5.255696|6.234952|6.429322|8.185072|6.680233|6.405477|4.658070|8.666763|17.818682|12.270766|0.214041|5.887608|5.773969|4.081076|3.382878|3.411417|4.182936|0.071417|0.060272|0.063861|0.062269|0.047181|0.047235|0.042404|0.039821|0.039351|0.041157|0.065062|0.058360|0.046066|0.041238|0.195986|0.184560|0.164426|0.109084|0.113815|0.500000| |2.864464|2.862664|0.086338|2.341031|3.784017|3.010382|1.894730|0.050538|1.766870|1.556556|1.530707|1.635723|1.813944|1.906620|1.784972|1.616138|1.557897|21.353091|4.102509|6.739693|9.672425|6.157870|5.970014|3.482860|3.365277|3.013750|6.460376|4.559787|5.914630|0.099113|5.624162|8.867834|17.759178|8.911811|5.604664|4.883319|0.092665|0.074003|0.071906|0.065454|0.049128|0.050951|0.041652|0.041199|0.039213|0.042925|0.057516|0.050545|0.042605|0.040209|0.086084|0.082746|0.106702|0.086031|0.071792|0.103068|0.500000| |2.120096|2.096464|0.062062|1.802069|2.971369|2.358253|1.533131|0.041051|1.454012|1.309526|1.297077|1.371273|1.487313|1.552508|1.482809|1.369065|1.323203|15.399372|2.687308|4.115435|5.081362|3.554811|3.898864|2.503528|2.530788|2.260079|4.034145|3.409953|5.015938|0.089623|4.991656|5.662117|8.972628|17.718627|8.882002|5.631798|0.066153|0.056277|0.054662|0.050856|0.040362|0.041909|0.035119|0.035003|0.033629|0.036527|0.045940|0.042049|0.036576|0.034614|0.064173|0.065485|0.078966|0.063725|0.055852|0.079557|0.214822|0.500000| |1.751197|1.766400|0.051640|1.557864|2.604406|2.046470|1.352939|0.036590|1.276352|1.165710|1.160136|1.230657|1.327384|1.397402|1.352625|1.251773|1.200448|13.313092|2.257988|3.288134|3.955230|2.979184|3.385614|2.295994|2.386213|2.074370|3.618946|3.422561|5.631068|0.106501|5.694234|4.951212|5.629950|8.874277|17.713537|8.983421|0.053272|0.046329|0.045942|0.043677|0.035337|0.036405|0.031534|0.031120|0.030349|0.032460|0.041280|0.038745|0.033751|0.031516|0.060300|0.064283|0.073373|0.056918|0.052182|0.080408|0.123782|0.215561|0.500000| 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