Version2.2 2021-02-09T11:26:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE OC4=C(SCc1ccccc1)C(=O)CC(CC2CCCCC2)(c3ccccc3)O4 204393 CHEMBL126157 RHF 6-31G(d) (6D,7F) OC4=C(SCc1ccccc1)C(=O)CC(CC2CCCCC2)(c3ccccc3)O4 C01[X(C25H28O3S1)] 165 C1 495 O=C1CC(CC2CCCCC2)(OC(=C1SCc1ccccc1)O)c1ccccc1 O=C1CC(CC2CCCCC2)(OC(=C1SCc1ccccc1)O)c1ccccc1 OC1=C(SCc2ccccc2)C(=O)CC(CC3CCCCC3)(O1)c4ccccc4 InChIKey=OVKRRWCHHSRVPR-UHFFFAOYSA-N InChI=1S/C25H28O3S/c26-22-17-25(21-14-8-3-9-15-21,16-19-10-4-1-5-11-19)28-24(27)23(22)29-18-20-12-6-2-7-13-20/h2-3,6-9,12-15,19,27H,1,4-5,10-11,16-18H2 InChI=1/C25H28O3S/c26-22-17-25(21-14-8-3-9-15-21,16-19-10-4-1-5-11-19)28-24(27)23(22)29-18-20-12-6-2-7-13-20/h2-3,6-9,12-15,19,27H,1,4-5,10-11,16-18H2 OC4=C(SCc1ccccc1)C(=O)CC(CC2CCCCC2)(c3ccccc3)O4 C01[X(C25H28O3S1)] 165 C01 495 O=C1CC(CC2CCCCC2)(OC(=C1SCc1ccccc1)O)c1ccccc1 O=C1C[C@](CC2CCCCC2)(O[C]([C]1SC[C]1[CH][CH][CH][CH][CH]1)O)[C]1[CH][CH][CH][CH][CH]1 O[C]1O[C@@](CC2CCCCC2)(CC(=O)[C]1SC[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 InChIKey=OVKRRWCHHSRVPR-VWLOTQADSA-N InChI=1S/C25H28O3S/c26-22-17-25(21-14-8-3-9-15-21,16-19-10-4-1-5-11-19)28-24(27)23(22)29-18-20-12-6-2-7-13-20/h2-3,6-9,12-15,19,27H,1,4-5,10-11,16-18H2/t25-/m0/s1 InChI=1/C25H28O3S/c26-22-17-25(21-14-8-3-9-15-21,16-19-10-4-1-5-11-19)28-24(27)23(22)29-18-20-12-6-2-7-13-20/h2-3,6-9,12-15,19,27H,1,4-5,10-11,16-18H2/t25-/m0/s1 2878.2977158333 -1585.1278969 1-A 16829.1948 109 386 495 |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| -91.94566 -20.63111 -20.62882 -20.53701 -11.40874 -11.32979 -11.32798 -11.25630 -11.25263 -11.24215 -11.24200 -11.24132 -11.24122 -11.24056 -11.23905 -11.23746 -11.23623 -11.23424 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408.175917 |X|Y|Z| 53.152976 34.610386 113.163893 59.267140 27 6 8 16 25 1 1 |73.516695| |25.847927|36.858105| |14.315045|14.014796|36.858105| |11.176177|7.012293|10.780626|388.023441| |8.306581|5.073625|6.807582|73.858692|36.858105| |6.529969|3.748849|4.582297|49.335742|12.628528|36.858105| |6.181639|3.353115|3.796586|37.682020|7.557298|13.712584|36.858105| |5.025478|2.721274|3.018978|28.423390|5.016687|7.899385|13.750132|36.858105| |4.452734|2.470844|2.787811|25.980279|4.433119|6.831063|7.937881|13.755457|36.858105| |4.575899|2.615702|3.056910|29.014797|5.022968|7.902690|6.890148|7.951935|13.744210|36.858105| |5.396072|3.160466|3.871065|39.062126|7.571591|13.698531|7.961646|6.884865|7.933709|13.760676|36.858105| |9.254542|7.868574|13.069258|48.098887|5.589844|3.965025|3.238930|2.665296|2.540702|2.847477|3.581381|36.858105| |7.209036|5.387709|8.105088|43.758381|5.624419|4.133348|3.254116|2.715851|2.661598|3.080883|3.943652|15.898158|73.516695| |8.376794|6.918261|7.589876|32.448536|4.052063|3.087860|2.661686|2.247504|2.136461|2.337365|2.813780|12.537533|14.306930|36.858105| |9.698228|7.969616|6.683906|29.496706|3.473699|2.746709|2.454172|2.093963|1.971607|2.112753|2.483947|7.467746|9.357356|12.424318|36.858105| |8.323123|6.151793|5.604091|27.587563|3.090114|2.540170|2.271039|1.974868|1.887794|2.033145|2.360268|6.072841|8.444621|7.521807|12.340014|36.858105| |7.509140|4.871531|4.187908|22.839807|2.595395|2.209984|2.031498|1.795052|1.711274|1.813199|2.057437|4.156471|6.152166|4.801863|7.181419|12.370004|36.858105| |8.928012|5.224744|4.212729|24.017918|2.656148|2.285394|2.139480|1.888262|1.778807|1.859406|2.097351|3.792060|5.612756|4.042817|5.685606|7.385172|12.386517|36.858105| |6.746383|3.745948|3.162544|19.245269|2.212609|1.961200|1.869154|1.681413|1.589895|1.644893|1.819070|2.906693|4.484699|3.084531|4.009744|4.842156|7.483593|12.433545|36.858105| |5.441644|3.104776|2.776748|17.351678|2.010529|1.808464|1.713757|1.561061|1.497179|1.558704|1.710328|2.637240|4.190889|2.768946|3.423671|4.324101|6.373687|7.509872|12.458334|36.858105| |5.065459|3.024116|2.767739|16.882841|1.982414|1.769349|1.655898|1.506479|1.455583|1.530400|1.687482|2.748557|4.397396|2.976706|3.679081|4.898252|7.462875|6.450608|7.565307|12.455825|36.858105| |5.819604|3.660003|3.393119|19.836744|2.282719|1.996457|1.835161|1.649834|1.596311|1.698532|1.902430|3.460545|5.445344|3.810453|4.848375|7.605870|12.378252|7.565011|6.476936|7.531504|12.445962|36.858105| |7.537295|5.294507|4.488656|22.570161|2.840768|2.324748|2.127767|1.846029|1.738271|1.839701|2.117719|4.923469|6.967851|7.580921|12.482615|7.475121|6.121511|4.817190|3.761470|3.213940|3.523947|4.349769|36.858105| |7.536595|4.841876|3.910579|20.678014|2.659852|2.207949|2.069878|1.800581|1.675867|1.745599|1.987322|3.966804|5.760361|5.312571|7.460794|5.254987|5.001395|4.474081|3.695483|3.046018|3.195896|3.662714|13.723793|36.858105| |5.832541|3.587706|3.059336|17.123482|2.262331|1.925785|1.824599|1.611532|1.507563|1.562212|1.753770|3.145170|4.790412|4.027434|4.979304|3.985151|3.975584|3.580056|3.192187|2.719216|2.879436|3.156163|7.903450|13.724045|36.858105| |4.919713|3.068962|2.741194|15.578400|2.073111|1.782082|1.676882|1.494709|1.414362|1.474921|1.648917|2.925208|4.579924|3.773732|4.408104|3.731772|3.685657|3.168693|2.876964|2.563799|2.813747|3.086489|6.813503|7.917560|13.783756|36.858105| |4.918764|3.174748|2.918903|16.335349|2.154768|1.841192|1.706629|1.519869|1.450768|1.529854|1.720559|3.251863|5.120602|4.380598|5.010510|4.326218|4.073830|3.284091|2.908015|2.661699|3.030932|3.466522|7.887362|6.885718|7.974421|13.741099|36.858105| |5.814624|3.944461|3.626667|19.319981|2.488243|2.081997|1.901352|1.674643|1.598225|1.700092|1.938493|4.184514|6.359083|6.210397|7.562051|6.119394|5.200301|3.931431|3.272557|2.965448|3.407023|4.174621|13.669245|7.968296|6.907203|7.936232|13.778693|36.858105| |15.809494|14.565061|8.037455|34.150046|3.891339|3.026052|2.755048|2.307436|2.122709|2.238218|2.638869|6.748641|8.423755|7.934870|13.205450|7.809024|6.097087|6.101763|4.212905|3.389273|3.386860|4.165972|8.025388|7.114800|4.687095|3.852856|3.981001|5.171971|73.516695| |35.471862|10.250270|7.902276|55.047937|5.420734|4.286720|4.097366|3.249287|2.827915|2.887177|3.433105|4.952814|7.168765|4.196344|4.513148|4.042234|3.638622|4.255626|3.354557|2.800705|2.600617|2.959727|3.569070|3.523548|2.833487|2.446821|2.461123|2.872103|11.401293|0.500000| |9.015973|5.318548|6.449533|56.187837|17.613125|8.867869|7.170021|4.731749|3.972338|4.200573|5.636223|5.188646|8.684474|4.038124|3.532007|3.029979|2.576238|2.658398|2.221709|1.988240|1.951780|2.228378|2.951035|2.834720|2.405307|2.170788|2.221136|2.544441|7.294927|0.161998|0.500000| |7.264397|4.701723|6.531718|56.782294|17.638851|8.871195|5.683613|4.220345|3.975399|4.711969|7.089453|6.292523|12.477767|4.422271|3.560903|3.145137|2.582508|2.562995|2.134061|1.960788|1.967892|2.288999|2.915673|2.671758|2.283355|2.123626|2.239554|2.600923|6.729207|0.124251|0.301137|0.500000| |6.833439|3.575242|3.884136|36.671318|7.006018|8.912709|17.697843|8.928389|5.648623|4.959379|5.652772|3.227292|5.572588|2.706899|2.539203|2.313355|2.085535|2.221867|1.940957|1.755444|1.685022|1.859181|2.216676|2.191755|1.926348|1.749159|1.761156|1.956184|5.198961|0.127371|0.216699|0.144463|0.500000| |4.704310|2.501334|2.695046|24.341329|4.092718|5.631773|8.923046|17.713078|8.911548|5.649063|4.957837|2.380783|4.255118|2.054037|1.942976|1.833419|1.689505|1.789402|1.611830|1.493735|1.433571|1.554194|1.735655|1.712469|1.544167|1.429102|1.441996|1.575548|3.823544|0.083829|0.112415|0.097283|0.215784|0.500000| |3.938146|2.176975|2.415475|21.711566|3.545793|4.930004|5.644011|8.910057|17.714910|8.905799|5.642771|2.227264|4.139123|1.908384|1.776628|1.713627|1.569959|1.631667|1.475298|1.397801|1.357862|1.476758|1.583734|1.532615|1.390563|1.310023|1.341056|1.466532|3.378550|0.068640|0.090432|0.090498|0.124192|0.214666|0.500000| |4.092050|2.359341|2.743206|25.006891|4.098228|5.633265|4.960715|5.650026|8.909609|17.714895|8.929869|2.622286|5.115051|2.179629|1.969729|1.918318|1.716584|1.746219|1.555682|1.490030|1.470756|1.628511|1.726193|1.630435|1.469004|1.398603|1.457158|1.613647|3.650139|0.070613|0.096738|0.111747|0.107629|0.124119|0.214634|0.500000| |5.276507|3.194878|4.034215|39.090007|7.036307|8.916882|5.655932|4.957314|5.644424|8.921625|17.706576|3.922944|8.113351|3.016570|2.600547|2.491956|2.137625|2.141347|1.845583|1.749787|1.746632|1.990890|2.197643|2.027734|1.786465|1.694478|1.789347|2.031006|4.788066|0.091370|0.142892|0.211611|0.124221|0.107592|0.124118|0.215576|0.500000| |6.692821|5.066287|5.636610|27.521434|3.508571|2.783788|2.400664|2.067951|1.998860|2.202960|2.618632|8.964891|13.433138|17.632174|8.767987|6.976810|4.542523|3.658297|2.881827|2.676747|2.967312|3.839894|6.643606|4.613388|3.732137|3.709585|4.553154|6.530554|10.110792|0.095565|0.095080|0.108371|0.066880|0.052566|0.050012|0.057940|0.079182|0.500000| |7.930739|6.164302|6.458022|29.798771|4.059389|3.078419|2.683503|2.255814|2.125104|2.304164|2.765297|9.029266|11.928061|17.531801|8.861450|5.498555|3.988200|3.502401|2.773585|2.472794|2.624202|3.216142|7.235918|5.555215|4.282878|3.964431|4.462251|5.961695|12.500477|0.110906|0.117290|0.124155|0.076683|0.057517|0.052724|0.059390|0.081320|0.302870|0.500000| |8.925204|6.693874|6.642555|32.755341|3.430698|2.808023|2.472847|2.140170|2.054613|2.234240|2.620337|6.887730|9.587368|6.967851|8.852473|17.538258|8.832761|6.935741|4.568224|4.179832|4.505708|6.732913|5.488042|4.243549|3.322607|3.103525|3.503201|4.637607|12.666167|0.124401|0.090907|0.096316|0.069260|0.054707|0.051509|0.058455|0.077402|0.176555|0.140861|0.500000| |6.674090|4.764321|4.685247|24.348961|2.840311|2.368058|2.106619|1.851783|1.791657|1.943462|2.243982|5.556350|8.327838|7.144953|9.007205|17.554455|8.891014|5.477364|4.078839|3.901509|4.711808|7.414504|6.792027|4.669942|3.764839|3.740287|4.602348|6.663155|10.143722|0.093158|0.076666|0.082190|0.058997|0.047710|0.045399|0.051475|0.066621|0.219227|0.146223|0.305826|0.500000| |6.819309|4.339286|3.688666|20.276885|2.396493|2.048629|1.900557|1.685218|1.602149|1.687127|1.902933|3.723033|5.563557|4.518278|6.799031|8.863834|17.521065|8.898640|6.847554|5.692905|6.843737|8.925669|7.104133|5.963575|4.814346|4.468113|4.898962|6.128602|10.117474|0.091314|0.067089|0.066517|0.054523|0.044322|0.040981|0.044400|0.054681|0.119887|0.108980|0.174139|0.207448|0.500000| |11.212722|6.247065|4.580070|25.433112|2.836723|2.407810|2.273416|1.983666|1.843047|1.911745|2.166574|3.953883|5.710464|4.252198|6.175122|6.698021|8.781576|17.606028|8.863231|5.496609|4.840562|5.497769|5.278647|5.232106|4.001063|3.369636|3.382293|4.031598|13.727266|0.138884|0.080621|0.075134|0.066609|0.052375|0.046758|0.049416|0.060836|0.102637|0.105130|0.172032|0.137124|0.213926|0.500000| |9.397002|5.435214|4.565004|26.977640|2.847292|2.462255|2.290475|2.019764|1.908809|2.004334|2.267493|3.967643|5.928795|3.953505|5.172296|6.847356|8.841663|17.472509|8.854979|6.779445|5.674805|6.820834|4.127681|3.770520|3.061197|2.753123|2.882871|3.449758|10.050909|0.129364|0.077698|0.075571|0.065556|0.052870|0.048486|0.052234|0.064373|0.099381|0.093900|0.211240|0.143603|0.174212|0.303683|0.500000| |6.235866|3.476629|2.918914|17.599364|2.081456|1.843507|1.765105|1.590018|1.500486|1.547220|1.706863|2.730184|4.217533|2.983011|3.903365|4.468469|6.750769|8.853315|17.493520|8.861500|6.809433|5.684778|3.920626|4.010897|3.560644|3.183323|3.138682|3.434088|7.201924|0.085435|0.058689|0.056075|0.051145|0.042509|0.038763|0.040669|0.048041|0.077722|0.075952|0.111805|0.107248|0.202017|0.215525|0.173776|0.500000| |6.811532|3.590679|3.024671|19.050972|2.189447|1.963847|1.896389|1.712679|1.610421|1.650694|1.812994|2.708134|4.208393|2.796713|3.515783|4.031364|5.473237|8.839668|17.532028|8.815686|5.501102|4.851494|3.275283|3.305873|2.885035|2.574757|2.560047|2.839848|6.875815|0.095548|0.061289|0.057893|0.054999|0.045892|0.041601|0.043234|0.050600|0.071941|0.070931|0.109966|0.095146|0.140378|0.214277|0.215148|0.303577|0.500000| |4.770999|2.680250|2.412967|15.366207|1.816447|1.652836|1.580613|1.451959|1.393640|1.442054|1.567611|2.298073|3.696130|2.410325|2.911161|3.501611|4.795607|5.477554|8.812045|17.530480|8.815003|5.487646|2.812308|2.730770|2.508505|2.380769|2.434400|2.635782|5.163077|0.068896|0.050103|0.049174|0.045026|0.038831|0.036354|0.038396|0.044360|0.065023|0.060876|0.093840|0.089906|0.127417|0.123400|0.139224|0.214904|0.211414|0.500000| |5.461133|3.099484|2.830766|18.147248|2.067516|1.874546|1.772510|1.619994|1.560591|1.628592|1.783422|2.660301|4.269852|2.706402|3.255641|4.145126|5.607120|6.762293|8.855714|17.494200|8.855680|6.777025|2.949397|2.764428|2.450070|2.312837|2.417698|2.717580|5.789307|0.079620|0.056181|0.055774|0.050125|0.042955|0.040485|0.043326|0.050726|0.072672|0.066706|0.117875|0.103950|0.131588|0.139525|0.199491|0.173823|0.214688|0.303263|0.500000| |4.792574|2.855253|2.586994|15.662863|1.878307|1.674683|1.574809|1.433480|1.381159|1.446576|1.591938|2.591727|4.140843|2.880268|3.582764|4.513412|6.732038|5.663733|6.807206|8.859822|17.495986|8.857580|3.641566|3.369945|3.124089|3.093855|3.302249|3.597617|5.821105|0.067862|0.051866|0.051948|0.044715|0.038027|0.035848|0.038595|0.045653|0.079985|0.071783|0.110535|0.122609|0.201779|0.126779|0.131331|0.200573|0.139607|0.214979|0.173822|0.500000| |4.449181|2.650004|2.490033|15.559092|1.844256|1.665673|1.558578|1.430187|1.392706|1.467165|1.606453|2.499226|4.089006|2.663583|3.150635|4.089269|5.462432|4.838110|5.500054|8.809489|17.530912|8.834165|3.015738|2.736353|2.512177|2.498529|2.706457|2.993190|5.145853|0.064580|0.050101|0.051064|0.043766|0.037818|0.036258|0.039432|0.046331|0.074965|0.065620|0.108125|0.113912|0.140341|0.106643|0.127013|0.139582|0.123224|0.211261|0.214701|0.303417|0.500000| |5.864349|3.686538|3.538833|21.233137|2.385455|2.098827|1.915352|1.725295|1.680108|1.799406|2.017736|3.579021|5.726013|3.727832|4.495390|7.030874|8.828876|6.805173|5.680279|6.780670|8.854866|17.480841|3.810876|3.227392|2.772963|2.696851|3.010618|3.619642|7.059015|0.084632|0.063668|0.066324|0.053441|0.044926|0.043126|0.048058|0.058969|0.104362|0.086435|0.203542|0.189119|0.174412|0.139552|0.200979|0.131474|0.127047|0.139239|0.199454|0.173809|0.215267|0.500000| |5.207856|3.328833|3.171246|18.507468|2.184909|1.912094|1.748703|1.576967|1.534998|1.641394|1.837365|3.382356|5.430183|3.834694|4.677255|7.018960|8.807430|5.501424|4.851867|5.495177|8.842565|17.520564|4.378382|3.578278|3.159190|3.214851|3.760548|4.535864|6.768599|0.074133|0.059161|0.061786|0.048984|0.041204|0.039517|0.043952|0.053813|0.112448|0.090042|0.165772|0.227137|0.215612|0.123130|0.139782|0.127162|0.106806|0.123328|0.139393|0.215422|0.213226|0.303362|0.500000| |9.099519|5.559975|4.190233|22.214496|2.834574|2.342806|2.221324|1.916874|1.762356|1.820115|2.074295|3.976269|5.700912|4.963993|6.893633|4.928862|4.784148|4.716560|3.854789|3.065170|3.082277|3.474876|8.918283|17.781138|8.942649|5.651789|4.963681|5.657869|14.768291|0.113950|0.085385|0.077362|0.066274|0.050826|0.044632|0.046846|0.058118|0.115200|0.144299|0.116167|0.116378|0.149870|0.165044|0.111004|0.114998|0.098608|0.076389|0.077964|0.088665|0.073188|0.086898|0.091283|0.500000| |5.520506|3.261701|2.774422|15.987576|2.134237|1.838987|1.766514|1.567685|1.459231|1.498411|1.669019|2.780343|4.285827|3.394516|4.067251|3.365180|3.435465|3.255549|2.999693|2.541704|2.623632|2.790973|5.638750|8.934940|17.714372|8.924357|5.658348|4.969544|7.267655|0.075096|0.063562|0.059230|0.052171|0.042043|0.037518|0.039085|0.046828|0.087023|0.100745|0.080553|0.087613|0.112612|0.102140|0.078057|0.093767|0.077122|0.066227|0.063752|0.079022|0.064073|0.068978|0.076576|0.216692|0.500000| |4.300942|2.628452|2.379369|13.898536|1.870037|1.630249|1.545077|1.388999|1.317264|1.368078|1.516308|2.520488|4.025331|3.131120|3.529947|3.100681|3.113826|2.744194|2.568598|2.325663|2.536780|2.706718|4.921134|5.633692|8.910769|17.718616|8.899736|5.643467|5.656974|0.060255|0.054361|0.053141|0.044727|0.037063|0.034066|0.036157|0.043169|0.086395|0.091474|0.073598|0.086928|0.102665|0.080321|0.067063|0.079177|0.064675|0.061035|0.058418|0.077907|0.063561|0.066331|0.078446|0.124265|0.214639|0.500000| 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