Version2.0 2020-04-08T01:00:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 22-Jan-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)Nc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccc(cc3)Cl)c4c[nH]c5c4cccc5 C12534688 RHF 6-31G(d) (6D,7F) CC(=O)Nc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccc(cc3)Cl)c4c[nH]c5c4cccc5 C01[X(C26H21Cl1N6O2S1)] 165 C1 590 O=C(Nc1ccc(cc1)NC(=O)C)CSc1nnc(n1c1ccc(cc1)Cl)c1c[nH]c2c1cccc2 O=C(Nc1ccc(cc1)NC(=O)C)CSc1nnc(n1c1ccc(cc1)Cl)c1c[nH]c2c1cccc2 CC(=O)Nc1ccc(NC(=O)CSc2nnc(n2c3ccc(Cl)cc3)c4c[nH]c5ccccc45)cc1 InChIKey=IKNLZOPVGOPSJS-UHFFFAOYSA-N InChI=1S/C26H21ClN6O2S/c1-16(34)29-18-8-10-19(11-9-18)30-24(35)15-36-26-32-31-25(33(26)20-12-6-17(27)7-13-20)22-14-28-23-5-3-2-4-21(22)23/h2-14,28H,15H2,1H3,(H,29,34)(H,30,35) InChI=1/C26H21ClN6O2S/c1-16(34)29-18-8-10-19(11-9-18)30-24(35)15-36-26-32-31-25(33(26)20-12-6-17(27)7-13-20)22-14-28-23-5-3-2-4-21(22)23/h2-14,28H,15H2,1H3,(H,29,34)(H,30,35)/f/h29-30H CC(=O)Nc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccc(cc3)Cl)c4c[nH]c5c4cccc5 C01[X(C26H21Cl1N6O2S1)] 165 C01 590 O=C(Nc1ccc(cc1)NC(=O)C)CSc1nnc(n1c1ccc(cc1)Cl)c1c[nH]c2c1cccc2 O=C(Nc1ccc(cc1)NC(=O)C)CS[C@@H]1NN[C@@H](N1c1ccc(cc1)Cl)c1c[nH]c2c1cccc2 CC(=O)Nc1ccc(NC(=O)CS[C@@H]2NN[C@@H](N2c3ccc(Cl)cc3)c4c[nH]c5ccccc45)cc1 InChIKey=CEXDAEOKLKZBLR-IZZNHLLZSA-N InChI=1S/C26H25ClN6O2S/c1-16(34)29-18-8-10-19(11-9-18)30-24(35)15-36-26-32-31-25(33(26)20-12-6-17(27)7-13-20)22-14-28-23-5-3-2-4-21(22)23/h2-14,25-26,28,31-32H,15H2,1H3,(H,29,34)(H,30,35)/t25-,26+/m0/s1 InChI=1/C26H25ClN6O2S/c1-16(34)29-18-8-10-19(11-9-18)30-24(35)15-36-26-32-31-25(33(26)20-12-6-17(27)7-13-20)22-14-28-23-5-3-2-4-21(22)23/h2-14,25-26,28,31-32H,15H2,1H3,(H,29,34)(H,30,35)/t25-,26+/m0/s1/f/h29-30H 3663.7274354884 -2330.2431382 1-A 38399.7402 134 456 590 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1357.23 1367.80 1370.71 1371.04 1376.86 1390.56 1394.42 1468.64 1494.33 1504.88 1527.13 1547.67 1567.12 1567.47 1582.35 1589.24 1590.55 1592.74 1601.13 1607.66 1612.03 1618.62 1643.40 1678.15 1711.36 1734.08 1739.09 1743.36 1748.88 1779.27 1794.77 1822.12 1834.75 1858.15 1865.27 1874.05 1895.41 1896.35 1951.99 1965.34 1989.36 1996.36 2004.15 2027.61 2041.39 2078.46 2102.66 2106.44 2148.62 2155.08 2233.43 2241.20 2243.18 2248.93 2293.75 2306.73 2322.39 2340.78 2346.18 2392.49 2417.70 2423.72 2436.69 2444.06 2453.09 2509.14 2544.73 2548.52 2587.49 2599.09 2600.94 2627.42 2631.15 2826.72 2840.42 4627.81 4698.69 4714.25 4772.27 4799.91 4815.03 4818.40 4827.21 4845.78 4867.23 4879.51 4882.89 4906.91 4908.75 4923.79 4982.25 4986.17 4993.22 5561.56 5579.27 5639.88 0.465804 0.496041 0.496986 0.394695 -2329.777334 -2329.747097 -2329.746153 -2329.848443 3.430823D-04 MUNgauss RevisionA2.0 retrievium 08-Apr-2020 DUDE CC(=O)Nc1ccc(cc1)NC(=O)CSc2nnc(n2c3ccc(cc3)Cl)c4c[nH]c5c4cccc5 C12534688 RHF 6-31G(d) (6D,10F) C1 516.113524 |X|Y|Z| 179.221917 76.602466 20.280777 65.298943 30 6 7 16 24 5 1 |36.858105| |12.570818|36.858105| |8.017831|15.903933|73.516695| |7.891920|13.982408|14.955190|53.358707| |5.027596|7.611841|11.572843|18.388999|36.858105| |4.200667|6.251231|11.678757|10.486840|13.708515|36.858105| |3.229463|4.306015|7.983877|6.978485|7.953413|13.781193|36.858105| |2.894675|3.653247|6.400285|6.159549|6.799472|7.865494|13.724554|36.858105| |3.128844|3.877960|6.387010|7.042553|7.860573|6.843392|7.979414|13.719131|36.858105| |3.998433|5.145762|7.897256|10.838116|13.719097|7.980029|6.969304|7.958742|13.779176|36.858105| |2.385932|2.888451|5.144960|4.612330|4.522014|5.172786|7.959388|13.479913|7.699830|5.124820|53.358707| |2.117853|2.480101|4.348063|3.935412|3.655870|3.882646|5.153710|7.624740|6.260984|4.310559|19.117064|36.858105| |2.117654|2.441306|4.186966|3.934476|3.593387|3.587962|4.436080|6.493341|6.549668|4.481212|11.436538|15.909778|73.516695| |1.839531|2.120183|3.776628|3.252810|2.899411|3.138716|4.016275|5.044223|4.204849|3.232627|10.826952|12.531845|14.197234|36.858105| |1.630184|1.832106|3.222517|2.796058|2.406909|2.500208|2.994051|3.647999|3.378974|2.715309|6.532158|6.991441|11.888357|10.512977|388.023441| |1.463343|1.634407|2.912903|2.440401|2.063943|2.181605|2.577714|2.956168|2.683633|2.246810|5.118840|4.690384|7.542706|7.131723|77.005311|36.858105| |1.459275|1.637918|2.952604|2.421300|2.048616|2.209548|2.629730|2.929840|2.584379|2.184389|5.095278|4.359037|6.668004|6.680221|49.676260|14.897667|53.358707| |1.324062|1.470886|2.656007|2.151010|1.789674|1.918933|2.229131|2.425935|2.180462|1.888877|4.026136|3.323332|5.291551|4.519164|35.110974|8.927178|18.988829|53.358707| |1.263409|1.392234|2.494918|2.041201|1.686044|1.779656|2.040541|2.241583|2.063666|1.796009|3.654699|3.078271|5.094571|4.023391|35.065496|8.822218|12.054737|20.197745|36.858105| |1.330916|1.468535|2.610672|2.176972|1.809872|1.890863|2.179108|2.455638|2.286967|1.961444|4.052936|3.578682|6.055793|4.756043|49.360018|13.938941|11.910687|11.924988|13.818741|53.358707| |1.284125|1.404244|2.475623|2.087292|1.719797|1.766041|2.003113|2.269112|2.174623|1.881460|3.641949|3.229524|5.755878|3.960016|42.674594|7.641829|7.309354|7.279725|7.511371|18.204470|36.858105| |1.270908|1.383719|2.428141|2.060545|1.689666|1.719306|1.933659|2.194528|2.134990|1.857397|3.466625|3.065908|5.603875|3.599064|37.671696|5.796725|5.919018|5.797412|5.464885|10.663464|13.754400|36.858105| |1.216620|1.312735|2.290568|1.953445|1.585116|1.593267|1.765355|1.995555|1.980509|1.747046|3.072813|2.676423|5.018201|2.985936|29.424105|4.174134|4.539723|4.476111|4.027310|7.006630|7.940473|13.756372|36.858105| |1.179307|1.267242|2.208840|1.881773|1.519391|1.522518|1.677063|1.887335|1.882166|1.671873|2.880253|2.484933|4.670730|2.739429|26.318840|3.727628|4.138745|4.121657|3.686884|6.206527|6.918728|7.978300|13.773883|36.858105| |1.189623|1.282629|2.243740|1.901593|1.540673|1.554022|1.720833|1.933024|1.908321|1.688814|2.976109|2.567246|4.753863|2.884912|27.805213|4.093870|4.528052|4.554060|4.145444|7.009230|7.943602|6.862819|7.903100|13.762896|36.858105| |1.240749|1.349179|2.373502|2.000945|1.637003|1.671079|1.876510|2.113452|2.046742|1.788971|3.331603|2.907151|5.247803|3.428433|34.479209|5.588360|5.892241|5.965161|5.762997|10.662712|13.747962|7.928635|6.861265|7.978048|13.772604|36.858105| |1.109575|1.180361|2.048386|1.746936|1.393229|1.382397|1.499779|1.673114|1.692994|1.529918|2.493623|2.106167|3.996336|2.242584|20.256951|2.792872|3.243009|3.231710|2.769788|4.381811|4.239811|4.775862|7.048852|10.949926|7.047235|4.776602|448.794386| |1.151835|1.258076|2.254350|1.830743|1.493042|1.566816|1.765974|1.912822|1.783713|1.579894|3.030800|2.493969|4.206091|3.075601|25.911566|5.310681|7.272922|10.682270|13.041554|10.234766|6.042004|4.788210|3.803859|3.583571|4.014730|5.220007|22.162547|36.858105| |1.092953|1.185485|2.114115|1.724972|1.396541|1.450601|1.617361|1.754244|1.661606|1.482866|2.735413|2.253804|3.887308|2.687620|23.083528|4.308231|5.542382|7.038640|7.497199|8.239688|5.987051|5.137279|4.281711|4.055666|4.421002|5.371168|25.013551|14.034165|36.858105| |1.019064|1.100237|1.966353|1.590328|1.277949|1.327603|1.467248|1.572562|1.492294|1.346517|2.418707|1.956137|3.372967|2.284604|18.833524|3.352313|4.483266|5.600557|5.214347|5.822878|4.228323|3.809573|3.405008|3.330442|3.590401|4.067243|22.000463|8.549556|13.991269|53.358707| |0.975734|1.048895|1.870923|1.514092|1.210693|1.251762|1.374407|1.470720|1.405710|1.275652|2.240960|1.806629|3.142181|2.075063|17.060595|2.924566|3.867739|4.639258|4.175496|4.956738|3.752246|3.522320|3.288990|3.256562|3.428160|3.688887|22.236503|5.993950|9.097588|26.121570|0.500000| |1.018497|1.102173|1.980215|1.586032|1.275084|1.334841|1.477706|1.569278|1.475013|1.333290|2.416926|1.929363|3.280736|2.266963|18.052156|3.258161|4.583389|5.950713|5.156683|5.400153|3.662730|3.229824|2.855156|2.800008|3.061728|3.532590|18.796862|8.343094|8.535155|18.879045|0.250446|36.858105| |1.094839|1.193076|2.149206|1.721545|1.395393|1.471743|1.647547|1.754715|1.629912|1.459706|2.745550|2.200667|3.685338|2.659707|21.071935|4.044872|5.940732|8.542430|7.376727|6.732592|4.170546|3.510809|2.969892|2.870761|3.191838|3.888494|18.761655|13.123729|8.470332|11.596853|0.165587|13.640513|36.858105| |1.102753|1.204909|2.184464|1.728967|1.401425|1.491770|1.671761|1.757832|1.615487|1.451942|2.746728|2.158639|3.562307|2.605252|19.620813|3.690808|5.770547|8.164523|5.824235|5.613781|3.416517|2.916277|2.501448|2.429960|2.692362|3.227872|16.264010|7.250482|5.240771|7.294955|0.118655|7.898442|13.606948|36.858105| |1.031872|1.121577|2.036854|1.598893|1.285422|1.365912|1.514155|1.575643|1.455944|1.323149|2.422024|1.877612|3.119769|2.205906|16.372371|2.915274|4.444610|5.722795|4.120271|4.346214|2.782474|2.449372|2.166611|2.127287|2.331188|2.691968|14.648302|5.006115|4.173214|6.333775|0.109507|6.953123|7.983234|13.858679|36.858105| |0.967235|1.045041|1.891089|1.488660|1.189601|1.254276|1.379037|1.437335|1.342612|1.227022|2.187475|1.700883|2.863834|1.966223|14.837630|2.576543|3.781773|4.707243|3.578150|3.920082|2.618425|2.351018|2.124025|2.101267|2.282392|2.568343|14.687658|4.543726|4.186998|7.028978|0.126365|8.061186|6.867862|7.867620|13.566836|36.858105| |0.960643|1.035876|1.865683|1.481629|1.183894|1.240254|1.362835|1.432548|1.347951|1.229345|2.181512|1.716235|2.917981|1.982620|15.371095|2.674332|3.809593|4.745835|3.830589|4.219282|2.895350|2.614808|2.375632|2.354110|2.548498|2.846983|16.373240|5.255411|5.296869|10.344012|0.185091|13.666713|7.786794|6.735119|7.871215|13.866056|36.858105| |17.544406|8.909393|11.447167|9.173151|4.585271|3.844898|3.033290|2.761764|3.002256|3.792804|3.126926|2.056747|3.673537|1.791011|11.361365|1.434362|1.942602|1.765962|1.241115|1.780644|1.266131|1.248640|1.199032|1.169004|1.183146|1.231223|8.854063|1.133557|1.076540|1.367761|0.026744|1.004390|1.078464|1.086309|1.017690|0.954771|0.948222|0.500000| |17.564794|8.773274|10.638337|9.920304|4.764306|3.852086|3.045926|2.812981|3.116556|4.010485|3.169418|2.094919|3.771698|1.813176|11.544003|1.449545|1.955319|1.774962|1.250329|1.799813|1.282628|1.277579|1.227807|1.187672|1.191526|1.237414|9.004127|1.141095|1.087166|1.378291|0.026981|1.008104|1.081006|1.083821|1.013358|0.952646|0.949459|0.300934|0.500000| |17.642254|8.972355|13.478513|7.869331|4.149815|3.718483|2.928782|2.599862|2.735764|3.352719|2.977872|1.946424|3.432167|1.716693|10.838149|1.383744|1.888410|1.723481|1.206397|1.719127|1.216140|1.203640|1.151709|1.115946|1.125667|1.174466|8.437468|1.104385|1.048099|1.335069|0.026109|0.982685|1.054555|1.065220|1.000505|0.938483|0.930060|0.300689|0.299289|0.500000| |7.725405|9.475929|10.889643|26.077750|9.350117|5.742880|4.297738|4.073528|4.922082|7.653405|4.266693|2.762858|5.036872|2.282496|14.252851|1.738689|2.325977|2.073154|1.457058|2.125435|1.511265|1.499444|1.432183|1.382643|1.391615|1.453829|10.372743|1.311173|1.242440|1.559127|0.030376|1.137463|1.229642|1.228737|1.137063|1.063124|1.062035|0.193182|0.227777|0.151785|0.500000| |4.429967|6.821447|15.103506|9.495542|8.906853|17.830669|8.948720|5.629484|4.945491|5.665147|5.733869|3.277668|5.367536|2.776737|15.954205|2.007216|2.797898|2.462045|1.672833|2.390015|1.636845|1.591744|1.477514|1.415035|1.445836|1.552982|10.354705|1.484959|1.374861|1.724342|0.033220|1.279891|1.407598|1.435862|1.323617|1.215584|1.196529|0.110846|0.108508|0.112883|0.142950|0.500000| |2.887720|3.745249|7.250969|5.655731|5.666314|8.996029|17.689011|8.911674|5.658830|4.999640|10.003027|4.827931|7.090120|4.068124|21.068822|2.638265|3.762319|3.189877|2.109578|3.019514|2.007099|1.921793|1.739636|1.650799|1.702880|1.873363|11.787961|1.821773|1.652956|2.045977|0.038963|1.526656|1.712887|1.756788|1.590820|1.437981|1.411115|0.075596|0.075135|0.074699|0.098296|0.217861|0.500000| |2.768067|3.274643|5.373419|5.735713|5.627947|4.945278|5.663602|8.903932|17.827596|8.950659|9.485367|6.825457|15.032720|4.424441|26.573951|2.845681|3.629543|3.051022|2.151913|3.308031|2.346730|2.320456|2.164094|2.054204|2.071500|2.209113|14.809709|1.854030|1.737745|2.110042|0.040610|1.519374|1.675643|1.643385|1.474843|1.365338|1.380428|0.074658|0.077807|0.067766|0.116870|0.107543|0.124191|0.500000| |4.044302|4.820738|7.095761|10.002687|8.911279|5.658763|4.999620|5.669113|8.996730|17.688680|5.654034|3.748453|7.236931|2.888362|18.012182|2.096498|2.744859|2.398457|1.694995|2.527899|1.807542|1.798569|1.713322|1.646347|1.652839|1.730079|12.233623|1.503192|1.423288|1.762995|0.034239|1.276175|1.387448|1.372647|1.255100|1.171210|1.178118|0.108281|0.117486|0.092650|0.234987|0.124215|0.108276|0.217994|0.500000| |2.279899|2.760224|5.042739|4.266366|4.070256|4.920155|7.648173|9.332151|5.738867|4.295503|26.053644|9.491475|10.882566|7.818204|32.165489|3.823808|5.451930|4.281821|2.776459|4.085305|2.630961|2.475436|2.173712|2.037760|2.120078|2.398284|14.115381|2.293177|2.042012|2.466706|0.046411|1.831528|2.099440|2.130496|1.875213|1.676679|1.657493|0.060879|0.061226|0.058853|0.079555|0.116815|0.234950|0.142806|0.098257|0.500000| |1.808277|2.085447|3.749226|3.163410|2.802914|3.084347|3.943534|4.719716|3.867119|3.052706|9.701460|8.851137|10.956155|17.613646|56.432907|6.765335|9.575901|6.459547|4.075313|6.270177|3.760299|3.290413|2.760040|2.599249|2.809258|3.376064|17.172996|3.117787|2.673378|3.123094|0.057580|2.316088|2.750093|2.753315|2.324627|2.044278|2.036342|0.049225|0.049054|0.047027|0.061282|0.076837|0.114305|0.109790|0.075558|0.214828|0.500000| |1.806237|2.084480|3.747408|3.163063|2.802298|3.084510|3.943719|4.716394|3.863422|3.050976|9.682549|8.853298|10.973262|17.613271|56.429960|6.773788|9.599768|6.467694|4.076802|6.271480|3.739693|3.486956|2.864131|2.578952|2.672546|3.158771|17.044073|3.116715|2.703615|3.138660|0.058041|2.302759|2.714583|2.678095|2.263677|2.007965|2.016529|0.048438|0.049488|0.047167|0.061271|0.076856|0.114364|0.109635|0.075509|0.214056|0.303506|0.500000| |1.295059|1.414003|2.485768|2.105330|1.730739|1.767832|1.994837|2.261501|2.186555|1.898418|3.587032|3.162160|5.717291|3.733449|37.819381|5.831344|6.115274|5.909442|5.333840|9.805297|8.933888|17.736012|8.911126|5.660979|4.948206|5.647602|31.595813|4.576970|4.763443|4.909432|0.092479|3.117092|3.415071|2.876871|2.417726|2.307619|2.544187|0.035161|0.036218|0.034117|0.042452|0.045466|0.055216|0.065730|0.050862|0.071409|0.092497|0.104210|0.500000| |1.197885|1.287201|2.240291|1.914262|1.545050|1.544572|1.698713|1.913833|1.915557|1.703061|2.908882|2.506129|4.734579|2.731013|25.802289|3.564819|4.003930|3.934515|3.421760|5.675340|5.645013|8.902953|17.755377|8.922564|5.635825|4.948913|53.854204|3.275071|3.680869|4.144785|0.083230|2.575354|2.641827|2.257760|1.985097|1.959331|2.183713|0.032722|0.033722|0.031526|0.039115|0.039834|0.046330|0.058157|0.046659|0.056974|0.069543|0.073769|0.214150|0.500000| |1.153299|1.238100|2.164267|1.830163|1.474159|1.482717|1.630052|1.818872|1.803829|1.610642|2.767352|2.352422|4.358202|2.597169|23.922685|3.476548|3.989173|4.028459|3.550963|5.676822|5.646139|4.949706|5.636693|8.920678|17.755312|8.908729|53.860698|3.519145|3.839603|4.475299|0.088562|2.857092|2.931150|2.519350|2.222263|2.192610|2.435003|0.031990|0.032051|0.030329|0.037273|0.038438|0.044765|0.054197|0.043955|0.054800|0.071358|0.066622|0.107494|0.124168|0.500000| |1.240180|1.350743|2.384891|1.996729|1.634356|1.678288|1.887938|2.111650|2.027043|1.774773|3.335282|2.873256|5.096332|3.416535|32.604930|5.472514|6.064950|6.238147|5.857248|9.808964|8.934626|5.648755|4.947727|5.660463|8.915497|17.740083|31.598462|5.310502|5.107606|5.472198|0.099717|3.650591|4.111480|3.480990|2.884020|2.713420|2.962628|0.034284|0.034198|0.032637|0.040163|0.043458|0.052668|0.060247|0.047467|0.067334|0.097021|0.086610|0.124379|0.107486|0.214207|0.500000| |1.099380|1.189863|2.111909|1.738169|1.406152|1.449876|1.612571|1.762873|1.686541|1.503556|2.739459|2.282395|3.999962|2.688729|23.867276|4.267300|5.204566|6.149368|6.401666|8.300847|6.988140|6.455256|5.438192|5.012275|5.227161|6.097518|29.620921|8.650218|17.831013|12.298702|0.214760|5.890771|5.768730|4.077028|3.381923|3.412102|4.186596|0.030077|0.030485|0.029223|0.034917|0.038018|0.045416|0.049400|0.040287|0.056162|0.072954|0.074590|0.159083|0.126754|0.120717|0.147213|0.500000| |1.166596|1.282341|2.333004|1.841571|1.502052|1.612157|1.823202|1.913550|1.737298|1.552543|3.024076|2.365029|3.840301|2.907892|21.290906|4.090705|6.819539|9.968978|6.162194|5.903659|3.440302|2.908466|2.463627|2.378436|2.639225|3.206786|15.850265|6.451687|4.554290|5.914476|0.099108|5.625849|8.867769|17.767590|8.912231|5.604626|4.883884|0.031892|0.031759|0.031280|0.036198|0.043088|0.053664|0.048857|0.040502|0.065963|0.086948|0.083561|0.080356|0.061724|0.068365|0.096815|0.102918|0.500000| |1.029714|1.119882|2.042112|1.589313|1.275611|1.361867|1.506627|1.553492|1.429338|1.304394|2.376745|1.819321|3.006910|2.121551|15.370194|2.682926|4.141917|5.141876|3.557000|3.872428|2.480658|2.201141|1.959628|1.926140|2.102376|2.407098|13.407190|4.031961|3.408544|5.017249|0.089647|4.993783|5.661812|8.974155|17.718385|8.883616|5.633107|0.028216|0.028009|0.027800|0.031310|0.036846|0.044216|0.039966|0.034291|0.051441|0.062605|0.060607|0.060651|0.050206|0.056034|0.071761|0.079530|0.214892|0.500000| 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