Version2.1 2020-12-28T10:33:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 13-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1c(nnc1SCc2nc(c3c4c(sc3n2)CCCCC4)N)[C@@H]5COc6ccccc6O5 C45599351 RHF 6-31G(d) (6D,7F) Cn1c(nnc1SCc2nc(c3c4c(sc3n2)CCCCC4)N)[C@@H]5COc6ccccc6O5 C01[X(C23H24N6O2S2)] 165 C1 551 Cn1c(SCc2nc(N)c3c(n2)sc2c3CCCCC2)nnc1[C@@H]1COc2c(O1)cccc2 Cn1c(SCc2nc(N)c3c(n2)sc2c3CCCCC2)nnc1[C@@H]1COc2c(O1)cccc2 Cn1c(SCc2nc(N)c3c4CCCCCc4sc3n2)nnc1[C@@H]5COc6ccccc6O5 InChIKey=BHMGSPUWXXXWTP-INIZCTEOSA-N InChI=1S/C23H24N6O2S2/c1-29-21(16-11-30-14-8-5-6-9-15(14)31-16)27-28-23(29)32-12-18-25-20(24)19-13-7-3-2-4-10-17(13)33-22(19)26-18/h5-6,8-9,16H,2-4,7,10-12H2,1H3,(H2,24,25,26)/t16-/m0/s1 InChI=1/C23H24N6O2S2/c1-29-21(16-11-30-14-8-5-6-9-15(14)31-16)27-28-23(29)32-12-18-25-20(24)19-13-7-3-2-4-10-17(13)33-22(19)26-18/h5-6,8-9,16H,2-4,7,10-12H2,1H3,(H2,24,25,26)/t16-/m0/s1/f/h24H2 Cn1c(nnc1SCc2nc(c3c4c(sc3n2)CCCCC4)N)[C@@H]5COc6ccccc6O5 C01[X(C23H24N6O2S2)] 165 C01 551 Cn1c(SCc2nc(N)c3c(n2)sc2c3CCCCC2)nnc1[C@@H]1COc2c(O1)cccc2 CN1[C]([N][N][C]1[C@@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1)SC[C]1[N][C]([C]2[C]([N]1)SC1=[C]2CCCCC1)N CN1[C]([N][N][C]1[C@@H]2CO[C]3[CH][CH][CH][CH][C]3O2)SC[C]4[N][C](N)[C]5[C]([N]4)SC6=C5CCCCC6 InChIKey=BHMGSPUWXXXWTP-INIZCTEOSA-N InChI=1S/C23H24N6O2S2/c1-29-21(16-11-30-14-8-5-6-9-15(14)31-16)27-28-23(29)32-12-18-25-20(24)19-13-7-3-2-4-10-17(13)33-22(19)26-18/h5-6,8-9,16H,2-4,7,10-12H2,1H3,(H2,24,25,26)/t16-/m0/s1 InChI=1/C23H24N6O2S2/c1-29-21(16-11-30-14-8-5-6-9-15(14)31-16)27-28-23(29)32-12-18-25-20(24)19-13-7-3-2-4-10-17(13)33-22(19)26-18/h5-6,8-9,16H,2-4,7,10-12H2,1H3,(H2,24,25,26)/t16-/m0/s1/f/h24H2 3412.6577953126 -2156.3757268 1-A 34356.7195 126 425 551 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1422.58 1430.33 1455.10 1467.38 1478.48 1503.02 1530.49 1545.28 1568.01 1569.02 1580.18 1620.10 1624.62 1632.02 1691.65 1699.04 1725.59 1732.66 1742.74 1744.18 1753.28 1768.06 1792.74 1809.60 1813.67 1817.84 1828.68 1852.29 1906.29 1917.52 1920.71 1938.44 1944.37 1978.21 2007.94 2018.73 2030.45 2049.97 2051.30 2056.62 2057.06 2110.77 2116.13 2173.22 2174.17 2186.50 2192.23 2206.11 2221.93 2227.25 2231.49 2260.11 2291.52 2295.84 2327.29 2343.56 2348.63 2351.33 2352.08 2358.90 2367.24 2372.62 2373.58 2381.89 2387.39 2416.38 2445.10 2492.91 2551.48 2558.82 2573.10 2587.89 2609.97 2627.21 4551.35 4592.10 4602.02 4611.22 4614.29 4626.99 4633.72 4661.04 4665.90 4668.60 4681.47 4687.91 4699.49 4740.57 4762.63 4829.34 4843.39 4855.14 4859.43 4863.31 4879.64 4889.39 5505.11 5684.90 0.488909 0.516108 0.517052 0.424820 -2155.886817 -2155.859619 -2155.858674 -2155.950906 3.093476D-04 MUNgauss RevisionA2.0 retrievium 28-Dec-2020 DUDE Cn1c(nnc1SCc2nc(c3c4c(sc3n2)CCCCC4)N)[C@@H]5COc6ccccc6O5 C45599351 RHF 6-31G(d) (6D,10F) C1 480.140218 |X|Y|Z| 38.873266 34.470487 177.925086 62.007641 31 6 7 8 16 22 5 2 2 |36.858105| |13.118432|53.358707| |7.477088|19.013263|36.858105| |5.310959|11.933179|14.887404|53.358707| |5.319625|11.897635|8.909227|19.030813|53.358707| |7.571077|19.098983|8.924597|12.179069|20.181042|36.858105| |5.988507|9.500037|4.968910|6.735260|9.505688|10.852713|388.023441| |3.922699|6.416902|3.995021|6.063767|8.886531|6.998018|74.155894|36.858105| |3.235311|4.878869|3.081359|4.497090|5.874373|4.670697|49.733644|12.645499|36.858105| |3.052936|4.433062|2.790904|3.978614|5.000807|4.049007|42.811204|7.898962|14.354302|53.358707| |2.594262|3.667262|2.353117|3.319456|4.004564|3.193242|31.139741|5.238468|8.355512|19.653387|36.858105| |2.357024|3.333466|2.172342|3.075078|3.658205|2.866081|26.690980|4.548743|7.103521|10.920671|13.471128|36.858105| |2.028001|2.828969|1.871342|2.630248|3.043302|2.361844|20.925661|3.383092|4.617035|6.833446|7.202197|13.009540|36.858105| |1.918438|2.691566|1.801244|2.543057|2.918621|2.235966|19.242465|3.133052|4.107787|5.565997|5.134469|8.201978|14.170651|36.858105| |2.105786|3.015975|2.023717|2.895823|3.370933|2.553308|21.870763|3.741672|4.944446|5.933394|4.900711|7.384015|7.337601|10.838188|388.023441| |2.473324|3.574313|2.341360|3.361158|4.055099|3.132412|28.857343|5.292062|8.606208|9.805139|8.131378|13.756358|8.025445|7.636016|78.291849|36.858105| |2.854323|4.261090|2.766903|4.044051|5.084020|3.911324|37.071725|7.931458|14.572579|11.025899|6.941389|7.875665|5.213218|5.010138|50.364578|14.337025|53.358707| |1.679908|2.342430|1.587265|2.232483|2.512850|1.910127|15.912680|2.521438|3.105756|4.207886|3.692119|5.004605|7.357954|12.593731|48.495120|4.815839|4.962137|36.858105| |1.538979|2.140555|1.458112|2.049183|2.290146|1.734383|14.310394|2.250194|2.723117|3.817525|3.376480|4.268126|6.185519|7.490437|33.264825|3.850423|4.145750|12.425887|36.858105| |1.522206|2.089900|1.415086|1.969145|2.191208|1.677947|13.931070|2.129518|2.560289|3.699225|3.315549|3.994917|5.745796|5.818262|27.079720|3.424567|3.764718|7.397722|12.421087|36.858105| |1.690076|2.300262|1.536717|2.124235|2.381257|1.850987|15.747337|2.371068|2.911721|4.329276|4.041710|4.879710|7.401049|6.337040|28.763305|3.899829|4.212269|6.439273|7.368127|12.438051|36.858105| |1.868015|2.566406|1.702064|2.368309|2.697452|2.101500|18.331877|2.831648|3.636090|5.658635|5.814230|7.269500|12.549580|7.484326|33.242164|5.006221|5.175739|5.955973|6.244280|7.341427|12.425399|36.858105| |2.403124|3.329630|2.149920|2.995701|3.524339|2.811844|26.330293|4.073770|5.448995|11.420862|13.981144|7.778121|5.989000|4.269651|26.945637|5.243277|6.319933|3.308348|3.209724|3.320515|4.136030|6.022254|53.358707| |6.045918|10.214150|12.734530|10.555191|7.224872|5.301600|25.931976|3.042653|2.486783|3.134507|1.998447|1.864066|1.639686|1.586350|12.504453|1.986334|3.106386|1.419425|1.312884|1.280102|1.382091|1.511025|2.529649|36.858105| |6.003161|9.047390|8.946818|8.258846|6.242869|4.753509|24.560378|2.847388|2.363281|3.044263|1.949287|1.800800|1.589242|1.526175|11.866542|1.890891|2.923110|1.368081|1.274161|1.250476|1.353384|1.479420|2.502350|17.516863|0.500000| |4.108768|6.806861|7.611626|9.216079|6.226698|4.156499|21.438334|2.702414|2.236650|2.812107|1.812469|1.707980|1.515973|1.478409|11.674142|1.826401|2.838622|1.333924|1.238801|1.201103|1.283347|1.397591|2.297724|12.526858|0.248254|36.858105| |3.492116|5.284203|5.125628|6.169694|4.680365|3.257905|17.956284|2.268331|1.933812|2.465422|1.614359|1.528326|1.373402|1.341555|10.479433|1.619788|2.474945|1.221878|1.140419|1.110647|1.183330|1.277887|2.068939|8.005173|0.204434|13.544977|73.516695| |3.540637|5.062882|4.607815|5.329602|4.235013|3.063294|17.325506|2.153233|1.861812|2.375570|1.567305|1.492850|1.348819|1.321266|10.303319|1.581634|2.401743|1.207658|1.123972|1.097845|1.171570|1.257175|2.009522|7.047415|0.180497|8.174200|24.981570|36.858105| |2.875066|4.003879|3.451855|4.164012|3.458632|2.508125|14.763807|1.863766|1.642652|2.110433|1.409275|1.350281|1.232437|1.211193|9.381925|1.424122|2.137004|1.116332|1.042985|1.020516|1.084307|1.155372|1.818069|4.669097|0.126149|5.302267|14.337421|13.753813|36.858105| |2.720735|3.664004|3.023625|3.637380|3.118859|2.305708|13.929370|1.749968|1.563219|2.013270|1.354935|1.305244|1.198675|1.180960|9.117304|1.374271|2.047272|1.093269|1.020325|1.001104|1.064034|1.126727|1.750850|3.877015|0.105162|4.042794|9.336025|7.944014|13.781164|36.858105| |3.042389|3.975715|3.192809|3.750810|3.257827|2.462500|14.966024|1.847218|1.653478|2.124161|1.429246|1.379201|1.265083|1.246676|9.642265|1.454709|2.168893|1.151680|1.069642|1.051303|1.122318|1.186920|1.841029|4.031085|0.107813|3.883396|8.204279|6.871276|7.938691|13.727789|36.858105| |3.868876|5.004949|4.037891|4.532548|3.879264|2.980113|17.650464|2.127052|1.877047|2.394710|1.594630|1.531870|1.391671|1.367380|10.647633|1.623359|2.446399|1.252479|1.157305|1.136272|1.219784|1.297943|2.040434|5.282831|0.136260|4.674016|9.283140|7.930605|6.877831|7.943786|13.779592|36.858105| |4.359906|5.999568|5.282519|5.701734|4.600894|3.462082|19.451532|2.341635|2.019397|2.563555|1.685419|1.606080|1.445222|1.414767|11.073864|1.707154|2.603658|1.287329|1.190576|1.164832|1.250569|1.342278|2.149335|8.133315|0.195617|7.048716|14.171108|13.734366|7.946423|6.886434|7.952075|13.764704|36.858105| |6.052576|8.720798|8.087949|7.620380|5.936555|4.591036|24.176092|2.806889|2.357838|2.962874|1.915886|1.811561|1.607763|1.566415|12.360606|1.936786|3.002219|1.409356|1.296642|1.266578|1.368347|1.481834|2.420652|13.497670|0.259727|7.955855|12.115046|7.951263|5.215952|4.613106|5.248156|8.062047|13.971887|73.516695| |17.600549|12.404623|5.929489|6.246147|6.486574|6.627687|42.549856|3.866934|3.252591|4.337491|2.702598|2.400673|2.061045|1.921557|14.734900|2.462477|3.817797|1.678472|1.550663|1.546367|1.728407|1.921600|3.474983|4.974579|0.147282|3.597735|5.567704|3.122084|2.600200|2.462139|2.703958|3.307621|3.670641|8.394376|0.500000| |17.613791|12.435321|5.861198|6.222932|6.531895|6.759701|44.142803|3.992844|3.390027|4.301381|2.710360|2.496398|2.148399|2.040781|16.021587|2.639859|4.140193|1.781549|1.615765|1.599179|1.785816|1.965756|3.376335|4.854208|0.128709|3.548251|5.466414|3.185936|2.653387|2.572048|2.926564|3.695251|3.951237|9.328957|0.299804|0.500000| |17.695300|12.527763|7.128667|6.648625|6.126130|5.673231|31.971167|3.251102|2.745647|3.544711|2.262857|2.083441|1.824135|1.739414|13.505503|2.181485|3.373267|1.543244|1.420445|1.406390|1.549595|1.693648|2.884586|7.011909|0.202039|4.501730|7.036153|4.169457|3.321266|3.154909|3.599473|4.767003|5.415476|13.749172|0.299775|0.301802|0.500000| |3.658463|6.071153|3.937691|6.161633|8.988430|6.458812|56.512872|17.644991|8.904184|9.707453|4.842550|4.075635|3.111057|2.857876|23.456253|4.488158|8.243390|2.339009|2.135291|2.026039|2.234151|2.672718|5.406453|3.017094|0.079474|2.725272|4.055885|2.129114|1.844073|1.715143|1.788958|2.044837|2.274712|4.807622|0.102496|0.099301|0.085677|0.500000| |3.763372|6.335516|4.123964|6.506065|9.630264|6.821484|56.414368|17.700430|8.942221|7.849110|4.324365|4.070181|3.148633|3.035160|26.942750|5.015457|10.475166|2.479911|2.187484|2.041397|2.235235|2.612842|4.659617|3.126738|0.079208|2.826179|4.174852|2.228927|1.924495|1.804102|1.904180|2.196476|2.424721|5.172681|0.098955|0.107393|0.088449|0.300090|0.500000| |1.628411|2.289361|1.565501|2.215911|2.485681|1.867957|15.296130|2.453387|2.963888|3.905152|3.303087|4.352024|5.650179|9.004530|49.128170|4.509274|4.818439|17.554639|8.890369|5.490225|4.726956|4.557749|3.985602|1.402128|0.037374|1.326998|2.160100|1.199593|1.110297|1.086466|1.142057|1.239600|1.275133|2.475708|0.044884|0.047857|0.041713|0.063367|0.068255|0.500000| |1.665885|2.299023|1.553617|2.166554|2.422286|1.855607|15.426541|2.379143|2.883435|3.899441|3.366923|4.404603|6.104189|8.867985|41.340897|4.273951|4.556401|17.513144|8.783894|6.964288|6.400209|5.329423|4.160232|1.396862|0.037415|1.308511|2.139478|1.196474|1.108689|1.091177|1.153942|1.253654|1.280234|2.485232|0.046146|0.049413|0.042645|0.060879|0.065157|0.305189|0.500000| |1.551652|2.175169|1.485715|2.101860|2.359365|1.774986|14.637886|2.346073|2.855436|4.036912|3.596624|4.513489|6.379752|7.170057|33.272654|4.010522|4.315739|8.908639|17.545661|8.806400|6.291570|6.320962|4.665144|1.332848|0.035954|1.261092|2.057876|1.134889|1.051117|1.023875|1.069679|1.158110|1.197880|2.323481|0.043540|0.044953|0.039700|0.062553|0.063057|0.207437|0.174010|0.500000| |1.426452|1.984762|1.362244|1.914949|2.121940|1.597404|12.966518|2.027144|2.395672|3.316233|2.844323|3.470508|4.605515|5.538142|28.357077|3.255081|3.635573|8.869724|17.541839|8.884488|5.482150|4.629800|3.699174|1.234759|0.033271|1.171656|1.925208|1.068402|0.995497|0.975348|1.020541|1.099308|1.128275|2.172545|0.039793|0.041514|0.036802|0.053688|0.055287|0.226040|0.204102|0.304624|0.500000| |1.450065|1.993325|1.355371|1.888335|2.094183|1.597075|13.160478|2.011942|2.390938|3.495487|3.110328|3.591718|4.859663|4.682830|23.382886|3.065289|3.448729|5.487162|8.882201|17.521718|8.846290|6.417715|4.373562|1.229868|0.033491|1.157629|1.906969|1.057425|0.984598|0.964248|1.008986|1.087653|1.117074|2.153967|0.041092|0.042016|0.037309|0.053872|0.053363|0.123964|0.140011|0.224170|0.206226|0.500000| |1.448989|1.978496|1.342980|1.860515|2.054519|1.574576|12.947041|1.950211|2.303205|3.286297|2.867634|3.386872|4.569891|4.809293|24.126314|3.007810|3.386630|6.347986|8.847599|17.523628|8.928724|5.456049|3.897833|1.222779|0.033183|1.148516|1.896481|1.058692|0.987754|0.972660|1.022674|1.101869|1.123882|2.162804|0.040773|0.042391|0.037385|0.051416|0.052312|0.138871|0.188867|0.175132|0.225778|0.304435|0.500000| |1.632798|2.204036|1.472521|2.023651|2.253319|1.757343|14.864838|2.194145|2.639666|3.980014|3.643997|4.095419|5.503684|4.689283|23.605347|3.310328|3.718166|4.736213|5.464443|8.916867|17.536132|8.906353|5.341056|1.332491|0.036447|1.235944|2.035316|1.134837|1.053067|1.034936|1.090992|1.182610|1.209885|2.345563|0.046686|0.047764|0.041740|0.057926|0.057164|0.104031|0.133728|0.136447|0.124082|0.223074|0.211813|0.500000| |1.748337|2.364994|1.573065|2.163668|2.423107|1.895987|16.187976|2.403597|2.945629|4.286690|3.916593|4.818166|7.024578|6.544961|30.401749|4.007868|4.328375|6.693164|6.419269|8.821914|17.544912|8.910360|5.248346|1.415208|0.038383|1.309038|2.146427|1.201319|1.111611|1.094789|1.160202|1.263166|1.289143|2.509624|0.049406|0.051824|0.044516|0.061971|0.063385|0.135286|0.210616|0.145958|0.139778|0.174424|0.222535|0.305044|0.500000| |1.985936|2.697590|1.769770|2.441289|2.784536|2.201104|19.544800|2.929464|3.751315|6.104356|6.406706|6.992140|9.010943|5.751808|29.271249|4.733350|5.108418|4.612555|4.643939|5.487548|8.979579|17.582384|10.034549|1.569130|0.042895|1.439052|2.339710|1.296610|1.189186|1.160377|1.225450|1.343884|1.389264|2.735165|0.057334|0.058143|0.049775|0.076695|0.073723|0.103287|0.121346|0.129248|0.102644|0.139561|0.124657|0.228573|0.211054|0.500000| |1.770891|2.450285|1.639090|2.293939|2.605469|2.007687|17.247296|2.701077|3.406573|5.357378|5.380667|6.177873|8.835734|6.075587|29.284613|4.432602|4.755955|5.168474|6.019423|6.880491|8.813954|17.464641|8.053984|1.458652|0.039780|1.357764|2.209192|1.216499|1.119644|1.088324|1.140420|1.243102|1.290414|2.525295|0.050763|0.051195|0.044760|0.072466|0.069138|0.115982|0.124212|0.188795|0.127030|0.192304|0.139471|0.207050|0.174073|0.303576|0.500000| |2.136254|2.956458|1.938285|2.705563|3.134959|2.462702|22.155695|3.442935|4.457096|8.274363|9.358592|7.080586|6.392827|4.429375|26.226278|4.751612|5.515497|3.506533|3.548358|3.755485|4.720693|7.326348|26.113911|1.696712|0.046645|1.556369|2.508708|1.372080|1.249572|1.206025|1.264463|1.391717|1.460008|2.896068|0.062637|0.061154|0.053029|0.094117|0.083084|0.084950|0.088833|0.107073|0.082381|0.103112|0.087831|0.125501|0.116040|0.248803|0.219225|0.500000| |2.499457|3.469110|2.236135|3.112416|3.663569|2.929621|27.292219|4.133534|5.168506|10.970402|9.586210|5.789097|4.586727|3.522090|23.202141|4.407864|5.705973|2.831003|2.767925|2.852552|3.430460|4.620039|26.012485|1.929124|0.053431|1.747418|2.793105|1.517777|1.369541|1.313113|1.376408|1.527016|1.618117|3.247003|0.074928|0.070549|0.061062|0.116339|0.094635|0.071092|0.073264|0.082114|0.066576|0.077817|0.069596|0.092481|0.089592|0.151249|0.129906|0.315275|0.500000| |3.807425|6.394612|6.918273|9.305257|6.331932|4.092204|21.219845|2.744019|2.269731|2.809669|1.814625|1.729262|1.536360|1.510837|12.063423|1.871475|2.923663|1.364801|1.260869|1.215176|1.293445|1.406027|2.278655|8.878942|0.174587|17.595136|16.498776|7.023010|4.912209|3.884819|3.779973|4.520523|6.436653|12.806834|0.091394|0.094987|0.112804|0.076006|0.081707|0.037909|0.037182|0.035624|0.033185|0.032446|0.032301|0.034451|0.036730|0.039997|0.037878|0.042961|0.047774|0.500000| |3.762630|6.335253|6.863761|9.382503|6.352709|4.076731|21.144388|2.729397|2.246958|2.841996|1.825416|1.708821|1.513434|1.470367|11.571145|1.819414|2.828091|1.325043|1.236820|1.198086|1.277756|1.397797|2.323067|8.814138|0.212991|17.683805|16.868321|5.928239|4.365269|3.408881|3.231251|3.731229|5.116623|10.151021|0.095069|0.089853|0.110409|0.078314|0.078664|0.036619|0.035930|0.035143|0.032482|0.032193|0.031728|0.034202|0.036012|0.039945|0.037938|0.043743|0.049380|0.300502|0.500000| |2.558970|3.608391|3.111242|3.868934|3.230717|2.310451|13.703760|1.757301|1.553903|2.002959|1.341143|1.285035|1.176046|1.156105|8.930692|1.352243|2.022708|1.068503|1.002266|0.979878|1.037389|1.105039|1.735755|4.062772|0.111543|4.855133|13.208469|8.996453|17.733243|8.863094|5.630390|4.956115|5.669145|7.509756|0.065387|0.065570|0.080313|0.048705|0.050349|0.029564|0.029413|0.028115|0.026623|0.026331|0.026338|0.028008|0.029449|0.031529|0.029860|0.033247|0.036373|0.125066|0.117749|0.500000| |2.366752|3.181910|2.588012|3.176362|2.768031|2.040685|12.544600|1.593279|1.436902|1.858255|1.258920|1.216414|1.123793|1.109087|8.524147|1.276893|1.889365|1.032096|0.966218|0.948896|1.005298|1.060264|1.632996|3.196941|0.087679|3.362324|7.543008|5.653471|8.943143|17.725090|8.898037|5.647005|4.959584|6.507463|0.060389|0.062677|0.074874|0.043474|0.045549|0.028516|0.028641|0.026914|0.025726|0.025426|0.025663|0.027207|0.028708|0.030283|0.028493|0.031377|0.033980|0.090620|0.081579|0.213624|0.500000| 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