Version2.0 2020-07-30T15:26:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(sc1)S(=O)(=O)N2CCC[C@@H]2C(=O)Nc3c(c4c(s3)CCCCC4)C#N C10186992 RHF 6-31G(d) (6D,7F) c1cc(sc1)S(=O)(=O)N2CCC[C@@H]2C(=O)Nc3c(c4c(s3)CCCCC4)C#N C01[X(C19H21N3O3S3)] 141 C1 474 N#Cc1c(sc2c1CCCCC2)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1 N#Cc1c(sc2c1CCCCC2)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1 O=C(Nc1sc2CCCCCc2c1C#N)[C@H]3CCCN3[S](=O)(=O)c4sccc4 InChIKey=ZJMNBSUIAUQQRZ-OAHLLOKOSA-N InChI=1S/C19H21N3O3S3/c20-12-14-13-6-2-1-3-8-16(13)27-19(14)21-18(23)15-7-4-10-22(15)28(24,25)17-9-5-11-26-17/h5,9,11,15H,1-4,6-8,10H2,(H,21,23)/t15-/m1/s1 InChI=1/C19H21N3O3S3/c20-12-14-13-6-2-1-3-8-16(13)27-19(14)21-18(23)15-7-4-10-22(15)28(24,25)17-9-5-11-26-17/h5,9,11,15H,1-4,6-8,10H2,(H,21,23)/t15-/m1/s1/f/h21H c1cc(sc1)S(=O)(=O)N2CCC[C@@H]2C(=O)Nc3c(c4c(s3)CCCCC4)C#N C01[X(C19H21N3O3S3)] 141 C01 474 N#Cc1c(sc2c1CCCCC2)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1 N#C[C]1[C](SC2=[C]1CCCCC2)NC(=O)[C@H]1CCCN1[S@]([O])(=O)C1=[CH][CH]=[CH]S1 [O][S](=O)(N1CCC[C@@H]1C(=O)N[C]2SC3=C(CCCCC3)[C]2C#N)c4sccc4 InChIKey=ZJMNBSUIAUQQRZ-OAHLLOKOSA-N InChI=1S/C19H21N3O3S3/c20-12-14-13-6-2-1-3-8-16(13)27-19(14)21-18(23)15-7-4-10-22(15)28(24,25)17-9-5-11-26-17/h5,9,11,15H,1-4,6-8,10H2,(H,21,23)/t15-/m1/s1 InChI=1/C19H21N3O3S3/c20-12-14-13-6-2-1-3-8-16(13)27-19(14)21-18(23)15-7-4-10-22(15)28(24,25)17-9-5-11-26-17/h5,9,11,15H,1-4,6-8,10H2,(H,21,23)/t15-/m1/s1/f/h21H 3189.2117292899 -2312.1044606 1-A 16533.6520 114 360 474 |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| -92.22412 -92.00114 -91.97731 -20.56270 -20.56130 -20.55302 -15.62769 -15.61048 -15.56880 -11.37387 -11.33419 -11.30802 -11.29863 -11.29315 -11.28357 -11.27590 -11.27365 -11.26349 -11.26234 -11.25787 -11.25251 -11.24942 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|1.566979|1.709446|1.925200|13.451577|1.619397|16.013714|4.572828|3.747679|3.154373|2.045964|1.997198|2.323304|2.553381|0.068091|3.202405|6.036171|4.901539|4.817706|5.026178|7.367331|12.600427|48.402941|36.858105| |1.478680|1.598369|1.785000|12.583392|1.530603|14.550320|4.163595|3.429665|2.793384|1.819409|1.768021|2.013734|2.220879|0.060257|2.682866|4.925813|4.115426|3.860220|4.287366|6.214681|7.503794|33.270470|12.419752|36.858105| |1.402095|1.495949|1.664795|11.966826|1.463655|13.259878|3.773412|3.099307|2.553618|1.674263|1.651349|1.877421|2.048661|0.056503|2.416896|4.334865|3.753415|3.441768|4.025030|5.782176|5.826188|27.121636|7.372433|12.411194|36.858105| |1.477084|1.567885|1.760315|12.884466|1.559629|13.914808|3.991346|3.190735|2.704620|1.760173|1.760063|2.028998|2.219002|0.062066|2.620804|4.586801|4.208131|3.923608|4.942558|7.458773|6.294971|28.712440|6.338233|7.331715|12.416083|36.858105| |1.663006|1.771421|2.020654|14.947108|1.771975|16.061749|4.746658|3.613710|3.086124|1.961923|1.950992|2.271242|2.560813|0.072624|3.068427|5.215270|5.184901|5.051932|7.358290|12.584373|7.447586|33.354472|5.918767|6.273833|7.354981|12.427501|36.858105| |2.195035|2.340604|2.801488|21.897463|2.423011|22.089006|6.911656|4.620985|4.260614|2.566832|2.588395|3.123962|3.776419|0.115161|4.487096|6.737272|8.991715|7.830591|13.299173|7.458187|5.185825|34.502907|3.736144|3.438151|3.420819|4.257738|6.213103|36.858105| |2.254626|2.353899|2.805629|22.940562|2.540608|21.124209|6.493438|4.402542|4.020784|2.451608|2.496034|2.946780|3.514324|0.111093|3.881972|5.805601|7.208952|5.507634|7.411345|5.267531|3.972882|26.907255|3.076704|2.917285|2.968426|3.639998|4.964729|16.731507|53.358707| |17.758862|8.598844|5.737203|37.651677|8.902068|27.372007|5.808731|6.621213|4.553187|3.344092|3.039437|2.649396|2.887413|0.084844|2.428854|3.951622|3.119191|1.996729|1.870439|1.653973|1.606869|12.686394|1.443357|1.368592|1.301226|1.364346|1.521992|1.955619|2.733042|0.500000| |8.564034|17.767855|8.935248|37.626787|5.731895|45.248714|8.090021|12.754290|6.700021|4.934251|3.845505|3.261933|3.706848|0.102309|3.082789|5.097175|3.758061|2.365336|2.135922|1.880656|1.865511|15.260298|1.667551|1.558389|1.449494|1.504918|1.685487|2.156992|2.917660|0.200513|0.500000| |8.769527|5.694755|5.446305|55.585368|17.782139|26.044650|6.075301|5.654027|4.464607|3.067771|2.993530|2.775353|3.089633|0.097597|2.587073|4.054463|3.476998|2.203167|2.111902|1.829097|1.730380|13.444926|1.529117|1.454546|1.403866|1.500808|1.698318|2.303505|3.336793|0.203673|0.122478|0.500000| |3.266537|4.102536|4.508915|24.745445|3.042637|41.783803|7.871316|10.649983|12.368723|17.603263|8.736018|6.683831|6.292213|0.135159|5.050825|9.359730|5.101762|3.091290|2.562990|2.250247|2.345918|21.073842|2.080063|1.837351|1.674781|1.741786|1.921031|2.415748|3.100817|0.081134|0.119374|0.073219|0.500000| |4.539628|6.075166|6.326231|31.600298|4.024347|48.686736|8.233729|11.911862|12.290016|17.619460|8.709379|5.713214|5.800151|0.140866|4.249817|7.136317|4.642810|2.787731|2.394021|2.080863|2.107960|18.164494|1.864164|1.683352|1.556880|1.630120|1.812516|2.346600|3.096263|0.109693|0.176402|0.093046|0.301471|0.500000| |3.017114|3.427798|3.699895|23.270881|2.941721|28.479264|5.963853|6.525035|7.906331|8.723590|17.589416|8.708697|5.636232|0.133497|4.240011|7.319285|4.597626|2.782204|2.376705|2.078737|2.122659|18.407045|1.882970|1.667366|1.560502|1.653842|1.806598|2.307619|3.026907|0.076117|0.093750|0.073323|0.216923|0.194294|0.500000| |3.889269|4.362262|4.889694|31.872801|3.917891|33.974885|6.970953|7.140920|9.352731|8.852674|17.551725|8.801878|6.740410|0.179310|4.440750|6.987701|5.002285|2.916730|2.528482|2.155488|2.141781|18.254014|1.868467|1.675384|1.581165|1.694345|1.884258|2.542986|3.410918|0.094373|0.111741|0.095633|0.173910|0.220971|0.301269|0.500000| |2.643293|3.034515|3.530763|22.905602|2.677611|30.627900|7.081928|6.624391|9.114078|6.847173|8.837000|17.607169|8.847798|0.175897|7.523948|13.437453|7.076785|4.072768|3.230881|2.753610|2.867067|26.844374|2.456448|2.092554|1.931856|2.070587|2.286898|2.991044|3.761148|0.065536|0.081530|0.067066|0.187280|0.138156|0.218043|0.173984|0.500000| |2.833042|3.121455|3.680070|26.065197|2.993629|28.791877|6.826791|5.918829|7.960711|5.675580|8.666003|17.595134|8.720694|0.222581|6.235643|9.312804|6.959891|3.883352|3.245625|2.690780|2.673164|23.500808|2.265596|1.971535|1.867805|2.047074|2.286067|3.197999|4.170164|0.069577|0.080541|0.076025|0.135909|0.126330|0.196065|0.216243|0.301169|0.500000| |2.836460|3.165843|4.074382|30.891495|3.126445|34.808585|11.487291|6.565126|7.209114|3.882813|3.889852|5.089572|7.495684|0.244464|9.384329|10.898121|26.007320|9.427237|7.348089|4.756120|4.265052|37.412733|3.199159|2.794467|2.611230|2.961278|3.706019|7.558357|8.767082|0.067962|0.079652|0.079004|0.097589|0.094235|0.090678|0.104181|0.127819|0.138721|0.500000| |1.572750|1.730272|1.940044|13.306053|1.609306|16.369517|4.625474|3.895224|3.223103|2.102138|2.024929|2.336441|2.562051|0.067179|3.225284|6.292997|4.740793|4.492416|4.355899|5.647197|8.982894|48.706330|17.548409|8.883751|5.476855|4.675562|4.545903|3.310086|3.770550|0.040306|0.047290|0.041993|0.060158|0.053130|0.053246|0.052166|0.069402|0.062353|0.084945|0.500000| |1.484379|1.609637|1.801673|12.651411|1.534896|14.809925|4.153127|3.468352|2.965417|1.953450|1.935850|2.255817|2.418229|0.064493|2.985342|5.640631|4.504354|4.275530|4.429050|6.109319|8.870803|41.227966|17.508920|8.791729|6.937693|6.252507|5.262599|3.419323|3.904287|0.038120|0.043627|0.040436|0.055245|0.049395|0.051165|0.050316|0.066711|0.061782|0.082022|0.304882|0.500000| |1.554219|1.684975|1.889029|13.296540|1.609431|15.458181|4.495511|3.642425|2.909782|1.873906|1.800410|2.040202|2.291981|0.062469|2.768272|5.028191|4.283491|4.016398|4.516074|6.390755|7.166381|33.290181|8.906011|17.547240|8.806304|6.304556|6.395709|3.641799|4.195801|0.039853|0.045581|0.042374|0.052366|0.048354|0.046829|0.047524|0.058370|0.055125|0.081549|0.207710|0.174037|0.500000| |1.391007|1.502998|1.661794|11.618259|1.429755|13.503908|3.803764|3.230937|2.589317|1.708127|1.653950|1.861270|2.029630|0.054746|2.416361|4.494451|3.604572|3.256605|3.480170|4.619284|5.541181|28.292250|8.873047|17.538266|8.895611|5.461641|4.647356|2.882537|3.409042|0.035957|0.040978|0.037769|0.048258|0.044101|0.043645|0.043481|0.053964|0.050436|0.068131|0.225771|0.204716|0.304654|0.500000| |1.366861|1.451731|1.607955|11.596911|1.427271|12.683384|3.610253|2.977383|2.409363|1.581825|1.552991|1.745722|1.911724|0.053068|2.219486|3.949869|3.430796|3.067301|3.590538|4.847583|4.668385|23.365177|5.475407|8.902881|17.522549|8.848062|6.394328|3.184580|3.854044|0.035330|0.039073|0.038149|0.043830|0.041177|0.040739|0.041545|0.049515|0.048190|0.067360|0.123972|0.139824|0.223890|0.208354|0.500000| |1.312611|1.396780|1.543344|11.065610|1.365725|12.232486|3.427901|2.877905|2.376675|1.577950|1.565132|1.771951|1.902245|0.052242|2.221872|4.021626|3.384818|3.030884|3.424511|4.616320|4.841289|24.231062|6.367232|8.847589|17.520459|8.913441|5.464469|2.960007|3.557818|0.033985|0.037719|0.036471|0.044029|0.040793|0.041407|0.041590|0.050932|0.049122|0.065266|0.138942|0.189946|0.174911|0.225286|0.304456|0.500000| |1.407137|1.479982|1.650978|12.202841|1.490654|12.835737|3.652754|2.948035|2.484807|1.629487|1.637171|1.868764|2.028302|0.057253|2.338956|4.059216|3.719638|3.327303|4.136414|5.524916|4.663618|23.562431|4.682976|5.456594|8.909562|17.539178|8.885466|3.842498|4.686966|0.036243|0.039390|0.040129|0.044610|0.042211|0.042851|0.044125|0.052588|0.052728|0.074155|0.103182|0.131173|0.137157|0.123986|0.224385|0.210296|0.500000| |1.466138|1.557895|1.748980|12.773464|1.546476|13.863143|3.934077|3.173350|2.745889|1.798577|1.818002|2.116861|2.279891|0.063368|2.707685|4.775585|4.319659|4.030719|4.904175|7.101997|6.473082|30.201812|6.519152|6.347675|8.814599|17.538291|8.902244|4.136343|4.791227|0.037623|0.041571|0.041311|0.049570|0.045973|0.047672|0.048401|0.060536|0.059733|0.083215|0.132505|0.201997|0.145355|0.138289|0.174702|0.223327|0.304865|0.500000| |1.686053|1.777931|2.031251|15.351868|1.816338|15.842553|4.665582|3.524746|3.056535|1.945945|1.960022|2.285426|2.565674|0.074181|3.004396|4.987974|5.139070|4.774978|7.111069|8.994559|5.690407|29.230680|4.556430|4.645472|5.473027|8.892800|17.559406|7.142588|8.106985|0.042820|0.046625|0.048703|0.052394|0.050065|0.050301|0.053107|0.063136|0.064870|0.105484|0.102488|0.118751|0.130547|0.102670|0.139314|0.124052|0.226292|0.207809|0.500000| |1.668262|1.775303|2.018892|14.914868|1.775071|15.976299|4.760783|3.619184|2.997098|1.900906|1.865955|2.138077|2.435725|0.069294|2.876508|4.885079|4.786635|4.493730|6.212731|8.889630|6.141867|29.708628|5.220865|6.138832|6.911096|8.792833|17.504076|5.616898|6.403404|0.042463|0.046964|0.047277|0.051666|0.049216|0.047908|0.050263|0.059418|0.059247|0.096641|0.117494|0.124353|0.195333|0.129112|0.191094|0.139615|0.205038|0.173941|0.305379|0.500000| 2309.871101 -11832.190158 4247.294048 -226.291430 -5501.316440 3189.211959 -2312.104481 2.000967 40CE3C0000000003 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