Version2.1 2020-12-19T01:54:19Z 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 CCN(CC)S(=O)(=O)[C@H]1C=C[C@@H]2C(=C1)C(=CC(=O)N2)C(=O)NCCCc3c(c(n[nH]3)N)C#N C39943061 RHF 6-31G(d) (6D,7F) CCN(CC)S(=O)(=O)[C@H]1C=C[C@@H]2C(=C1)C(=CC(=O)N2)C(=O)NCCCc3c(c(n[nH]3)N)C#N C01[X(C21H27N7O4S1)] 174 C1 553 CCN(S(=O)(=O)[C@H]1C=C[C@@H]2C(=C1)C(=CC(=O)N2)C(=O)NCCCc1[nH]nc(c1C#N)N)CC CCN(S(=O)(=O)[C@H]1C=C[C@@H]2C(=C1)C(=CC(=O)N2)C(=O)NCCCc1[nH]nc(c1C#N)N)CC CCN(CC)[S](=O)(=O)[C@H]1C=C[C@H]2NC(=O)C=C(C(=O)NCCCc3[nH]nc(N)c3C#N)C2=C1 InChIKey=BHJFOAPYLILRGS-SUMWQHHRSA-N InChI=1S/C21H27N7O4S/c1-3-28(4-2)33(31,32)13-7-8-17-14(10-13)15(11-19(29)25-17)21(30)24-9-5-6-18-16(12-22)20(23)27-26-18/h7-8,10-11,13,17H,3-6,9H2,1-2H3,(H,24,30)(H,25,29)(H3,23,26,27)/t13-,17+/m0/s1 InChI=1/C21H27N7O4S/c1-3-28(4-2)33(31,32)13-7-8-17-14(10-13)15(11-19(29)25-17)21(30)24-9-5-6-18-16(12-22)20(23)27-26-18/h7-8,10-11,13,17H,3-6,9H2,1-2H3,(H,24,30)(H,25,29)(H3,23,26,27)/t13-,17+/m0/s1/f/h24-26H,23H2 CCN(CC)S(=O)(=O)[C@H]1C=C[C@@H]2C(=C1)C(=CC(=O)N2)C(=O)NCCCc3c(c(n[nH]3)N)C#N C01[X(C21H27N7O4S1)] 174 C01 553 CCN(S(=O)(=O)[C@H]1C=C[C@@H]2C(=C1)C(=CC(=O)N2)C(=O)NCCCc1[nH]nc(c1C#N)N)CC CCN([S@]([O])(=O)[C@H]1C=C[C@@H]2C(=C1)C(=CC(=O)N2)C(=O)NCCC[C]1[NH][N][C]([C]1C#N)N)CC CCN(CC)[S]([O])(=O)[C@H]1C=C[C@H]2NC(=O)C=C(C(=O)NCCC[C]3N[N][C](N)[C]3C#N)C2=C1 InChIKey=BHJFOAPYLILRGS-SUMWQHHRSA-N InChI=1S/C21H27N7O4S/c1-3-28(4-2)33(31,32)13-7-8-17-14(10-13)15(11-19(29)25-17)21(30)24-9-5-6-18-16(12-22)20(23)27-26-18/h7-8,10-11,13,17H,3-6,9H2,1-2H3,(H,24,30)(H,25,29)(H3,23,26,27)/t13-,17+/m0/s1 InChI=1/C21H27N7O4S/c1-3-28(4-2)33(31,32)13-7-8-17-14(10-13)15(11-19(29)25-17)21(30)24-9-5-6-18-16(12-22)20(23)27-26-18/h7-8,10-11,13,17H,3-6,9H2,1-2H3,(H,24,30)(H,25,29)(H3,23,26,27)/t13-,17+/m0/s1/f/h24-26H,23H2 3446.0427019143 -1888.9567703 1-A 28195.9528 125 428 553 |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|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| -92.20817 -20.55614 -20.55563 -20.54475 -20.53483 -15.65320 -15.60599 -15.60515 -15.59291 -15.58069 -15.57437 -15.56410 -11.37214 -11.36007 -11.31402 -11.31334 -11.30471 -11.29504 -11.28751 -11.28278 -11.28152 -11.28093 -11.27235 -11.27224 -11.26481 -11.26472 -11.26459 -11.26365 -11.26295 -11.25437 -11.24582 -11.23748 -11.22301 -9.18050 -6.86685 -6.86649 -6.86503 -1.48136 -1.41421 -1.40288 -1.40276 -1.35540 -1.26571 -1.26269 -1.25675 -1.23747 -1.22008 -1.16851 -1.13676 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|17.559553|8.781419|9.301511|5.075320|3.817959|36.781549|6.947520|8.189487|5.655494|0.201474|5.324427|4.010278|3.306712|0.088736|3.357029|4.034127|2.699963|2.354970|2.336718|3.656785|3.676898|2.541052|4.774630|3.005208|2.026684|1.843394|1.694232|1.549968|1.402387|1.343528|1.932827|2.121035|0.046008|1.675539|1.332311|1.734377|0.301519|0.500000| |17.549004|8.852951|7.579215|4.530579|3.770333|29.360677|5.819420|7.126672|3.951776|0.129803|3.662935|2.960755|2.559600|0.068838|2.639532|3.107633|2.229410|1.974865|1.946939|3.106557|2.977018|2.158812|4.057193|2.625935|1.815512|1.659953|1.557038|1.430357|1.300369|1.248818|1.793406|1.958298|0.042395|1.563727|1.238953|1.617487|0.301931|0.301394|0.500000| |8.849407|17.576907|12.459218|7.259246|6.582984|40.042580|7.865801|9.715535|4.236424|0.125933|3.762688|2.989562|2.592639|0.066859|2.750725|3.319180|2.329182|2.060042|2.028957|3.239711|3.090949|2.252808|4.118346|2.798210|1.928793|1.716826|1.607922|1.453029|1.323464|1.253085|1.779130|1.953418|0.041878|1.566508|1.276914|1.680781|0.209293|0.172959|0.214556|0.500000| |8.845419|17.660035|12.456127|5.647793|4.799118|50.960195|8.538955|14.355029|5.569430|0.182090|4.358523|3.371179|2.989043|0.077355|3.316042|4.252314|2.754329|2.354576|2.259122|3.539711|3.435912|2.711047|5.083670|3.284462|2.259303|1.990962|1.851707|1.656094|1.487210|1.404286|2.010419|2.233897|0.048355|1.738206|1.420946|1.855154|0.172729|0.211210|0.212753|0.305568|0.500000| |4.751199|5.629039|12.441524|17.663320|8.876174|48.702915|13.756233|8.334905|5.199783|0.125802|5.748335|4.485328|3.508598|0.084509|3.451343|3.929381|2.795121|2.551536|2.680362|4.261112|4.331411|2.485651|4.280612|3.085751|2.019213|1.779599|1.613243|1.456455|1.341267|1.260752|1.766970|1.931632|0.040850|1.583979|1.311386|1.741737|0.141807|0.124334|0.105405|0.144597|0.127330|0.500000| |6.550596|7.282455|12.611247|17.585480|8.835382|38.390643|8.911334|7.479018|4.364113|0.117705|4.617785|3.631876|2.913521|0.073496|2.879990|3.301001|2.381635|2.168490|2.239769|3.596513|3.540405|2.184038|3.866209|2.709090|1.814231|1.624154|1.494974|1.361682|1.254129|1.188696|1.675044|1.823511|0.038753|1.497097|1.219307|1.614420|0.223778|0.151730|0.140082|0.200515|0.145108|0.304008|0.500000| |4.598210|6.290943|9.295125|8.755736|17.561333|35.162666|8.487884|7.991036|3.515744|0.094930|3.308934|2.750085|2.400069|0.060610|2.511699|2.913182|2.175023|1.974788|1.980542|3.214085|2.997764|2.074606|3.667501|2.651807|1.819787|1.608539|1.505528|1.358556|1.251808|1.177508|1.650663|1.802850|0.038165|1.480932|1.225639|1.631084|0.130243|0.106515|0.113420|0.226616|0.143973|0.173035|0.209096|0.500000| |3.821231|5.102255|9.202414|8.823278|17.603026|42.419776|12.348534|8.982147|3.914119|0.098985|3.674347|3.083853|2.710051|0.066537|2.868363|3.318396|2.478307|2.254506|2.272260|3.673064|3.446969|2.326377|4.010878|2.999109|2.023361|1.756801|1.623615|1.450536|1.336811|1.246105|1.736453|1.904526|0.040104|1.563491|1.317749|1.760777|0.106246|0.095584|0.092307|0.152129|0.125617|0.213389|0.173285|0.300653|0.500000| |3.770609|4.554694|7.545091|8.867455|17.542416|30.933406|8.441253|6.539377|3.288863|0.085503|3.319914|2.837144|2.435121|0.060870|2.466069|2.759143|2.138382|1.985323|2.044584|3.353613|3.124620|1.989907|3.452931|2.557711|1.731944|1.537693|1.427994|1.295194|1.202882|1.131675|1.577505|1.713324|0.036054|1.430605|1.185016|1.584794|0.113023|0.092231|0.091677|0.140883|0.106241|0.213403|0.214461|0.301827|0.301117|0.500000| |5.278679|5.129447|9.295905|6.050742|4.124208|45.628271|10.160382|8.002493|8.626322|0.204828|17.729966|9.178342|5.505119|0.132952|4.867311|5.464423|3.540651|3.146596|3.350761|5.089023|5.862318|2.994228|5.257642|3.496911|2.227935|1.994425|1.770111|1.608876|1.467365|1.390731|1.973411|2.164284|0.046262|1.738171|1.411829|1.851923|0.148833|0.170267|0.113681|0.115476|0.125598|0.193256|0.160886|0.100855|0.108135|0.102934|0.500000| |3.221296|3.147895|5.156340|3.630905|2.891190|28.949871|7.370286|5.753221|5.518242|0.130274|9.188831|17.684473|8.646614|0.204655|5.477295|4.878183|4.076453|3.923126|4.710328|7.030579|9.620147|3.167625|5.341957|3.685556|2.275254|2.077101|1.802857|1.657668|1.526113|1.449657|2.045542|2.226181|0.047186|1.820880|1.472809|1.934506|0.090603|0.101103|0.076589|0.076214|0.082562|0.117430|0.096831|0.071684|0.079369|0.075978|0.221310|0.500000| |3.387890|3.874744|5.992914|3.465633|3.037323|47.233437|9.789191|12.796240|8.670979|0.207889|5.479236|4.884766|5.496690|0.133363|9.133766|17.765938|7.045525|4.783218|3.986940|5.709614|5.847228|7.136776|12.961368|7.219351|4.330310|3.455070|2.906875|2.455342|2.127435|1.945750|2.787510|3.227048|0.070000|2.338778|2.014203|2.593839|0.083410|0.103826|0.083968|0.091439|0.120630|0.097965|0.084765|0.079706|0.090211|0.073432|0.121262|0.106345|0.500000| |1.943571|2.047558|3.106872|2.102246|1.929658|19.648277|5.113553|4.732138|3.236179|0.080739|3.131978|3.594413|4.941820|0.131604|5.554440|4.190581|9.019350|17.749707|8.788138|13.214811|7.751929|7.029228|9.054807|9.481829|4.737962|4.359338|3.230088|2.867207|2.617548|2.353829|3.225492|3.623142|0.073950|2.865711|2.558684|3.334245|0.051521|0.058194|0.049805|0.051896|0.058816|0.062496|0.053929|0.050077|0.056777|0.050255|0.074267|0.089910|0.111475|0.500000| |2.369289|2.416345|3.865809|2.746533|2.373873|23.155521|6.290314|4.927009|4.030403|0.095272|4.944007|7.274267|8.993797|0.204212|5.710520|4.349191|5.030836|5.783985|9.587421|13.939319|25.992940|3.596959|5.643365|4.313600|2.555231|2.340557|1.975433|1.815450|1.688224|1.587270|2.208191|2.398840|0.050064|1.996842|1.649058|2.179756|0.065390|0.071815|0.058534|0.060425|0.065628|0.087126|0.071391|0.059368|0.067839|0.063062|0.116595|0.214561|0.099576|0.128053|0.500000| |1.996374|2.179162|3.288505|2.186654|2.062594|21.597823|5.611335|5.533124|3.305344|0.082803|2.946193|3.106129|3.876695|0.099060|5.016530|4.415940|7.525492|7.134744|4.802473|7.441186|5.425449|9.417171|10.891283|26.100703|8.987939|6.079132|4.265558|3.392175|2.982721|2.546515|3.461715|4.058044|0.082428|3.016166|2.959243|3.865384|0.052098|0.058784|0.051483|0.055664|0.064086|0.063727|0.055083|0.054037|0.062093|0.052911|0.070625|0.075911|0.132570|0.221026|0.092860|0.500000| |1.809453|1.983089|2.885638|1.914042|1.851921|18.364191|4.618531|4.987156|2.674349|0.070144|2.342755|2.371470|2.761299|0.073017|3.414466|3.333179|4.283697|3.930844|3.062548|4.987168|3.715112|5.819290|8.994237|12.617278|17.581688|8.825300|6.799923|4.551375|3.823161|3.050164|4.082896|5.003088|0.099248|3.489598|3.837428|4.945825|0.046872|0.052560|0.047655|0.051512|0.059317|0.054336|0.048631|0.049645|0.055655|0.047481|0.058018|0.059015|0.105543|0.118610|0.066751|0.232379|0.500000| |2.045083|2.243239|3.210758|2.066697|1.971356|20.685697|4.956190|5.830520|3.086233|0.082943|2.596448|2.573789|2.991557|0.080125|3.859132|3.947463|4.696301|3.915838|3.024210|4.762871|3.808219|7.297953|13.267970|12.546035|17.597622|8.840385|6.963827|4.599471|3.595078|3.006968|4.262177|5.439940|0.115345|3.387411|3.332643|4.133986|0.052080|0.060015|0.054043|0.057486|0.068617|0.057920|0.052578|0.053310|0.058759|0.049874|0.063752|0.062923|0.132924|0.111228|0.067815|0.185341|0.302471|0.500000| |1.806122|1.902291|2.704002|1.771978|1.664013|16.690903|4.016206|4.442691|2.636097|0.071801|2.347514|2.426625|2.908104|0.082404|3.504744|3.287374|4.473733|4.073368|3.104346|4.993676|3.765338|6.435558|12.155249|9.654923|8.904497|17.576431|8.820628|6.886194|4.935615|4.162515|6.132083|8.407241|0.176926|4.445653|4.124341|4.776336|0.046593|0.053776|0.047967|0.048658|0.056954|0.050153|0.046040|0.044863|0.048589|0.042801|0.057812|0.060618|0.100422|0.124284|0.067603|0.151610|0.174052|0.210996|0.500000| |1.631422|1.729832|2.489635|1.665141|1.584487|15.314125|3.806490|4.019277|2.347162|0.062603|2.136445|2.231074|2.658643|0.073687|3.117669|2.877815|4.029894|3.992712|3.086976|5.158018|3.619945|5.241236|8.505995|9.437400|8.854911|17.552254|8.824481|6.918606|5.706738|4.338350|5.697809|7.130903|0.132551|4.730281|5.331391|6.279323|0.042579|0.048000|0.043201|0.044750|0.051145|0.047507|0.043125|0.042490|0.046621|0.041106|0.053034|0.056516|0.086221|0.130736|0.065638|0.169854|0.213620|0.173665|0.302739|0.500000| |1.543733|1.654382|2.334295|1.559963|1.515246|14.166915|3.482894|3.849551|2.075443|0.056344|1.857231|1.875960|2.130397|0.058408|2.490571|2.450349|2.946656|2.789468|2.301217|3.855968|2.842540|3.739070|6.594363|6.270766|6.886884|8.803000|17.570059|9.041723|6.858512|4.668633|5.991044|7.834806|0.140900|4.922328|6.561189|7.503960|0.040079|0.044750|0.041436|0.043407|0.049458|0.043768|0.040432|0.041239|0.044710|0.039221|0.047001|0.047695|0.075557|0.084407|0.052515|0.115202|0.203620|0.173465|0.173168|0.210817|0.500000| |1.688377|1.802178|2.506779|1.645963|1.583489|15.225733|3.639325|4.212920|2.266104|0.062736|1.990313|1.987483|2.252304|0.062476|2.674439|2.687290|3.107213|2.817028|2.308764|3.786790|2.911446|4.106335|7.915835|6.331196|6.902115|8.812995|17.537214|8.993651|5.635835|4.459093|6.513313|9.655355|0.198718|4.610151|4.626828|5.258532|0.043353|0.049296|0.045560|0.046916|0.054612|0.045792|0.042785|0.043373|0.046410|0.040666|0.050214|0.050080|0.084508|0.082623|0.053509|0.108963|0.168310|0.210048|0.211356|0.173233|0.303262|0.500000| |1.131983|1.170987|1.630066|1.116700|1.080885|9.406604|2.317458|2.459786|1.399281|0.038536|1.316759|1.353419|1.503716|0.042574|1.626253|1.565326|1.834662|1.841939|1.638095|2.867527|2.041957|2.061442|3.693911|3.040641|2.522876|3.092960|3.581556|4.802006|7.006281|9.464203|8.222183|6.338216|0.105432|26.005320|6.572233|7.457676|0.029915|0.032814|0.030745|0.031007|0.034236|0.031402|0.029653|0.029511|0.031204|0.028549|0.034100|0.035623|0.045602|0.055687|0.039124|0.059332|0.069417|0.066010|0.082811|0.090808|0.098408|0.088557|0.500000| 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