Version2.2 2021-02-21T01:19:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=NC2=C([C@H](C1C(=O)OC)c3ccc(s3)C#Cc4ccccc4)C(=O)CCC2 C04302210 RHF 6-31G(d) (6D,7F) CC1=NC2=C([C@H](C1C(=O)OC)c3ccc(s3)C#Cc4ccccc4)C(=O)CCC2 C01[X(C24H21N1O3S1)] 144 C1 481 COC(=O)C1C(=NC2=C([C@H]1c1ccc(s1)C#Cc1ccccc1)C(=O)CCC2)C COC(=O)C1C(=NC2=C([C@H]1c1ccc(s1)C#Cc1ccccc1)C(=O)CCC2)C COC(=O)C1[C@H](c2sc(cc2)C#Cc3ccccc3)C4=C(CCCC4=O)N=C1C InChIKey=PYDRLPGHKHCSJT-YANBTOMASA-N InChI=1S/C24H21NO3S/c1-15-21(24(27)28-2)23(22-18(25-15)9-6-10-19(22)26)20-14-13-17(29-20)12-11-16-7-4-3-5-8-16/h3-5,7-8,13-14,21,23H,6,9-10H2,1-2H3/t21?,23-/m0/s1 InChI=1/C24H21NO3S/c1-15-21(24(27)28-2)23(22-18(25-15)9-6-10-19(22)26)20-14-13-17(29-20)12-11-16-7-4-3-5-8-16/h3-5,7-8,13-14,21,23H,6,9-10H2,1-2H3/t21?,23-/m0/s1 CC1=NC2=C([C@H](C1C(=O)OC)c3ccc(s3)C#Cc4ccccc4)C(=O)CCC2 C01[X(C24H21N1O3S1)] 144 C01 481 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|3.325848|4.481024|6.946583|7.824712|12.846347|7.334665|0.179513|4.867095|4.160570|7.330451|6.072102|2.919692|6.189580|4.673544|3.861973|3.985238|38.551199|3.239439|2.765839|2.331111|2.232083|1.931390|1.769458|1.816643|2.059580|36.858105| |2.958739|3.809041|5.538568|5.438902|8.133768|6.609702|0.176219|4.330944|3.722103|6.338809|5.725113|2.769804|6.552467|5.340782|4.427150|4.429961|39.484897|3.536169|2.978373|2.478604|2.328285|2.005259|1.851054|1.922846|2.201625|15.910217|73.516695| |2.917330|3.741742|6.099748|6.638650|7.412268|4.799053|0.121909|3.751248|3.399166|6.308239|5.035255|2.521933|4.208031|3.420002|3.010117|3.169451|29.114718|2.742667|2.431442|2.115559|2.075949|1.824622|1.665069|1.684590|1.875825|12.547990|14.329621|36.858105| |3.120319|4.002734|6.913912|7.608763|6.693953|4.385156|0.107817|3.780163|3.571584|7.019662|5.152617|2.618470|3.736009|3.012810|2.679716|2.862791|26.742511|2.523121|2.267119|1.998328|1.993296|1.763534|1.599835|1.601841|1.767614|7.506889|9.304785|12.502490|36.858105| |3.970660|5.309587|10.684272|12.670600|7.609020|4.896721|0.121299|4.485840|4.030446|7.866666|5.616652|2.771373|3.796876|3.048034|2.625645|2.728789|25.299177|2.367619|2.115573|1.862027|1.838839|1.634386|1.496794|1.508615|1.664507|6.539945|8.268736|7.631805|12.501401|36.858105| |17.633858|8.944473|10.381613|4.882366|4.010347|4.123529|0.111809|5.456123|4.615183|7.802289|6.880289|3.210275|3.198286|2.803711|2.370649|2.318445|19.527521|2.011677|1.806500|1.604093|1.551313|1.399384|1.313260|1.344211|1.476965|3.101217|4.863956|2.828852|3.094836|4.032977|0.500000| |17.531756|8.910764|8.382484|4.428033|4.065557|4.730308|0.135733|6.637517|4.998343|7.546969|7.924447|3.471724|3.658900|3.314049|2.714046|2.560070|20.970098|2.176356|1.929872|1.694421|1.610445|1.445842|1.367350|1.416900|1.570645|3.133348|5.103717|2.715478|2.806554|3.461753|0.299125|0.500000| |17.526260|8.902717|8.320129|4.396219|3.931250|4.422293|0.114819|6.752601|6.322364|9.902674|9.749590|4.342215|3.575368|3.134541|2.661111|2.609623|21.954743|2.249965|2.007132|1.767776|1.699535|1.522700|1.427093|1.466074|1.621677|3.010444|4.818356|2.661241|2.865081|3.510195|0.299402|0.302545|0.500000| |7.158398|8.902324|7.957943|5.078167|5.580126|8.850985|0.228814|17.616463|9.030093|10.574441|14.396447|5.053887|6.700139|5.729732|4.234230|3.882419|32.948209|3.064411|2.594500|2.182992|2.028388|1.773200|1.665218|1.746531|1.988657|4.042933|6.764565|3.184694|3.142615|3.637086|0.143006|0.206215|0.187668|0.500000| |3.870092|4.028453|4.684245|3.221532|3.257260|3.680299|0.088088|4.689101|7.200817|12.812545|16.429239|17.633843|3.721699|3.282998|3.127706|3.362759|27.970320|3.046518|2.750826|2.409905|2.342894|2.055139|1.883546|1.916964|2.143618|2.712895|4.502490|2.405938|2.561101|2.749202|0.093226|0.096557|0.128762|0.125313|0.500000| |3.355638|3.510261|4.059115|2.864456|3.046120|3.631831|0.089109|4.375262|5.957136|9.185512|16.920085|17.668816|3.982780|3.758047|3.730438|3.930541|29.601514|3.560523|3.176126|2.730900|2.560327|2.223674|2.067377|2.152884|2.453709|2.607441|4.495751|2.259862|2.307869|2.426023|0.080046|0.088964|0.106592|0.126197|0.298378|0.500000| |3.334947|3.751393|4.504779|3.327144|3.582726|4.099793|0.095122|4.726233|7.241785|12.717578|16.447978|17.653294|4.601461|3.985700|3.992297|4.630531|39.451754|4.187161|3.674675|3.083958|2.965525|2.502354|2.249917|2.299149|2.642060|3.063576|5.177944|2.655696|2.752531|2.825492|0.080772|0.085172|0.102737|0.122951|0.299773|0.298611|0.500000| |3.288402|3.880597|4.675396|3.626855|4.609411|6.718361|0.213762|5.234913|4.293275|6.264019|7.751624|3.470165|8.929240|17.734266|8.623937|5.730366|37.762919|4.092502|3.280903|2.640865|2.323554|2.000735|1.912754|2.076755|2.445421|4.226174|8.563374|3.163080|2.787299|2.882283|0.078645|0.096305|0.086609|0.160619|0.082855|0.094255|0.094978|0.500000| |2.414361|2.742611|3.428620|2.698639|3.274215|4.028419|0.110201|3.475444|3.379319|5.266141|6.491889|3.292841|5.712983|8.593242|17.756147|8.923408|37.689205|6.751468|5.091626|3.805898|3.075310|2.572728|2.497746|2.841553|3.570729|3.244754|6.604464|2.621307|2.344570|2.301465|0.059572|0.068399|0.066439|0.100653|0.077264|0.093419|0.095390|0.202020|0.500000| |1.754325|1.963064|2.621127|2.106788|2.335774|2.381618|0.060037|2.236230|2.493804|4.549768|4.533995|2.753585|2.810121|2.716061|3.188731|4.034724|26.373141|5.417473|7.146146|8.913893|17.731715|8.911945|5.642394|4.953031|5.641129|2.409514|4.412710|2.255395|2.185366|1.995015|0.045469|0.046748|0.049791|0.059041|0.069751|0.074419|0.089768|0.065786|0.083785|0.500000| |1.438136|1.570362|2.103786|1.660396|1.796596|1.823165|0.047059|1.741259|1.905189|3.465471|3.479849|2.110805|2.071593|2.043583|2.333774|2.718938|17.864875|3.359386|4.153338|5.637189|8.938520|17.718029|8.909144|5.645634|4.952113|1.850902|3.381371|1.773567|1.731942|1.599590|0.037725|0.038597|0.040851|0.046646|0.054953|0.058226|0.065949|0.051302|0.063624|0.215232|0.500000| |1.299326|1.400714|1.861423|1.451965|1.572600|1.622894|0.042679|1.552605|1.666056|2.965952|3.086777|1.847190|1.842740|1.876470|2.160554|2.407343|15.184293|2.935941|3.596550|4.938826|5.644849|8.909524|17.717519|8.909548|5.644965|1.615576|2.991516|1.533640|1.480307|1.388335|0.034059|0.035324|0.036839|0.042344|0.047943|0.052123|0.056155|0.047994|0.061056|0.124085|0.214734|0.500000| |1.358703|1.463291|1.922962|1.494474|1.640339|1.732242|0.046060|1.645600|1.741686|3.030024|3.275788|1.929516|2.004149|2.112584|2.507103|2.716122|16.147139|3.360905|4.152662|5.637040|4.951930|5.645634|8.909173|17.717754|8.938184|1.680708|3.166869|1.561018|1.483147|1.405222|0.035328|0.037352|0.038420|0.045542|0.049230|0.055376|0.057944|0.054345|0.073663|0.107525|0.124087|0.214737|0.500000| |1.615738|1.765123|2.294083|1.795309|2.019940|2.189022|0.058004|2.043824|2.157161|3.677581|4.108567|2.383726|2.648425|2.884603|3.679741|4.025600|21.620270|5.423985|7.143027|8.913946|5.641107|4.953187|5.642574|8.912345|17.731650|2.065815|3.965207|1.860129|1.739335|1.651201|0.041446|0.044587|0.045571|0.056852|0.059037|0.068737|0.072181|0.072600|0.111980|0.124167|0.107528|0.124088|0.215233|0.500000| |2.543388|3.163890|4.939736|4.950531|5.640201|4.101647|0.104594|3.262259|3.062195|5.698876|4.663834|2.389217|3.891681|3.252353|2.976891|3.200370|28.657350|2.838455|2.543652|2.225716|2.200486|1.931132|1.752376|1.764354|1.962085|9.017464|13.255923|17.582498|8.734742|5.511678|0.068325|0.066328|0.065689|0.078635|0.063037|0.059962|0.070896|0.082609|0.072537|0.066734|0.052246|0.044773|0.045237|0.053697|0.500000| |2.795292|3.491190|5.709153|5.802746|6.108201|4.265271|0.115083|3.401760|3.006521|5.472111|4.534406|2.266783|3.687894|3.126932|2.739472|2.803082|24.456678|2.444705|2.186746|1.923947|1.880165|1.672029|1.542193|1.565427|1.731887|9.048672|12.395279|17.500463|8.828296|6.802414|0.076391|0.073394|0.069937|0.082319|0.060389|0.057155|0.065314|0.082902|0.067549|0.056060|0.045158|0.039684|0.040607|0.047990|0.303695|0.500000| |3.064606|3.921078|6.474536|6.770628|6.304264|4.351329|0.103024|3.839635|3.852005|7.908604|5.520819|2.861693|3.870394|3.071843|2.787833|3.072269|29.730496|2.732688|2.458670|2.161245|2.179317|1.912177|1.713818|1.704392|1.884825|6.684634|8.697419|8.864703|17.536498|8.894747|0.083255|0.075855|0.080242|0.087888|0.077810|0.069109|0.085395|0.077198|0.067195|0.067376|0.052340|0.043880|0.043518|0.051085|0.213619|0.173529|0.500000| |2.747569|3.360512|5.677495|5.535556|4.883325|3.520831|0.089367|3.135453|3.000606|5.879916|4.454649|2.308192|3.088356|2.583619|2.342990|2.493344|22.309717|2.250254|2.057579|1.845581|1.857699|1.664132|1.513051|1.506003|1.644455|5.489371|7.549618|8.832971|17.559267|8.829037|0.077179|0.069234|0.070595|0.074544|0.063345|0.057180|0.067196|0.067223|0.057930|0.056420|0.045730|0.039144|0.038864|0.044814|0.207273|0.214817|0.303013|0.500000| |3.770824|4.772348|9.370582|8.985539|6.148801|4.302345|0.113507|3.946598|3.442687|6.473297|4.965297|2.452680|3.361797|2.800743|2.410718|2.454908|21.812204|2.144092|1.928617|1.711405|1.684282|1.510273|1.394801|1.409529|1.547476|5.658224|7.601795|6.715826|8.784614|17.495630|0.109576|0.093720|0.090777|0.092548|0.067659|0.060730|0.068646|0.075385|0.059577|0.050281|0.041057|0.036098|0.036692|0.042835|0.137597|0.195403|0.173571|0.215081|0.500000| 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