Version2.0 2020-07-29T09:53:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 03-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C([C@H](NC(=S)N1)c2ccc(c(c2)OC)O)C(=O)Nc3ccccc3OC C01201458 RHF 6-31G(d) (6D,7F) CC1=C([C@H](NC(=S)N1)c2ccc(c(c2)OC)O)C(=O)Nc3ccccc3OC C01[X(C20H21N3O4S1)] 141 C1 466 COc1cc(ccc1O)[C@H]1NC(=S)NC(=C1C(=O)Nc1ccccc1OC)C COc1cc(ccc1O)[C@H]1NC(=S)NC(=C1C(=O)Nc1ccccc1OC)C COc1cc(ccc1O)[C@H]2NC(=S)NC(=C2C(=O)Nc3ccccc3OC)C InChIKey=LIMHVRQJQMKQBL-GOSISDBHSA-N InChI=1S/C20H21N3O4S/c1-11-17(19(25)22-13-6-4-5-7-15(13)26-2)18(23-20(28)21-11)12-8-9-14(24)16(10-12)27-3/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,28)/t18-/m1/s1 InChI=1/C20H21N3O4S/c1-11-17(19(25)22-13-6-4-5-7-15(13)26-2)18(23-20(28)21-11)12-8-9-14(24)16(10-12)27-3/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,28)/t18-/m1/s1/f/h21-23H CC1=C([C@H](NC(=S)N1)c2ccc(c(c2)OC)O)C(=O)Nc3ccccc3OC C01[X(C20H21N3O4S1)] 141 C01 466 COc1cc(ccc1O)[C@H]1NC(=S)NC(=C1C(=O)Nc1ccccc1OC)C CO[C]1[CH][C]([CH][CH][C]1O)[C@H]1[NH][C](S)NC(=C1C(=O)N[C]1[CH][CH][CH][CH][C]1OC)C CO[C]1[CH][C]([CH][CH][C]1O)[C@H]2N[C](S)NC(=C2C(=O)N[C]3[CH][CH][CH][CH][C]3OC)C InChIKey=SGICTMUPYWWDFC-GOSISDBHSA-N InChI=1S/C20H22N3O4S/c1-11-17(19(25)22-13-6-4-5-7-15(13)26-2)18(23-20(28)21-11)12-8-9-14(24)16(10-12)27-3/h4-10,18,21,23-24,28H,1-3H3,(H,22,25)/t18-/m1/s1 InChI=1/C20H22N3O4S/c1-11-17(19(25)22-13-6-4-5-7-15(13)26-2)18(23-20(28)21-11)12-8-9-14(24)16(10-12)27-3/h4-10,18,21,23-24,28H,1-3H3,(H,22,25)/t18-/m1/s1/f/h22H 2787.7738728974 -1629.904981 1-A 12138.9345 105 361 466 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.87026 -20.60951 -20.60280 -20.58621 -20.54240 -15.62313 -15.61246 -15.60894 -11.37701 -11.37138 -11.31959 -11.30981 -11.30199 -11.30003 -11.29845 -11.29703 -11.29016 -11.28793 -11.25635 -11.25522 -11.24273 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|3.630787|3.595147|4.210171|3.505418|0.098498|3.816946|2.593314|15.009323|3.887966|3.440322|2.972097|2.760938|2.883572|3.314221|3.686865|5.677379|3.468114|4.544520|6.253635|11.651673|10.483027|13.779888|36.858105| |2.953270|2.873210|3.229378|2.804788|0.078785|3.175306|2.185042|13.029859|3.237315|2.810672|2.511815|2.405435|2.540057|2.857393|3.032916|5.075379|3.111817|4.141891|4.299796|7.964173|6.957625|7.926814|13.690639|36.858105| |2.787088|2.662053|2.907242|2.531013|0.069477|2.926259|2.044591|12.347021|3.043125|2.581272|2.386811|2.326284|2.437911|2.651508|2.736100|4.698858|2.780656|4.051809|3.675216|6.433234|6.193338|6.849806|7.931882|13.845861|36.858105| |3.100377|2.917809|3.139066|2.675549|0.071465|3.100354|2.190052|13.148985|3.308253|2.754986|2.604564|2.538601|2.608945|2.764726|2.844010|4.763622|2.714491|4.316039|3.902128|6.418770|7.080274|7.891654|6.861745|7.948925|13.691367|36.858105| |3.907993|3.675867|4.005773|3.255611|0.085026|3.682287|2.597464|15.172015|4.005752|3.333403|3.124444|2.964410|2.982447|3.167904|3.355846|5.245579|2.938443|4.774400|5.172107|7.917357|10.875889|13.567437|7.923200|6.886091|7.945382|13.817972|36.858105| |4.291282|3.970897|4.134520|3.325809|0.083768|3.849625|2.777983|16.228710|4.363240|3.436471|3.375325|3.192002|3.084331|3.133945|3.298236|5.034615|2.716328|4.924487|4.855738|7.043439|9.989037|8.175607|5.287592|4.623462|5.189650|7.867088|14.040491|73.516695| |3.464149|3.200538|3.240668|2.742778|0.069550|3.296652|2.410547|14.585164|3.718072|2.874144|2.926488|2.868956|2.772174|2.729175|2.773203|4.471118|2.386891|4.593200|3.591744|5.463146|6.496872|5.243375|3.979182|3.793297|4.504977|6.710003|7.980520|24.160567|36.858105| |17.550392|8.958530|5.857266|4.232153|0.106745|5.697486|4.912777|27.234266|9.918776|3.362458|3.131258|2.599757|2.354547|2.448522|2.870204|3.816769|2.120563|3.627991|4.898183|7.239336|6.318631|3.671545|3.181838|2.654772|2.497103|2.713511|3.279275|6.226892|2.945855|0.500000| |17.534490|8.901847|5.919327|4.214049|0.100644|5.525126|4.702851|26.035509|9.500074|3.609323|3.542939|2.954193|2.612635|2.638709|3.026001|4.055296|2.196492|4.020992|4.983564|6.903657|7.244250|4.093086|3.303822|2.768054|2.696413|3.078122|3.867879|8.039513|3.767978|0.301634|0.500000| |17.680077|8.818888|6.962256|4.490433|0.113072|5.377556|4.185998|22.663757|7.748144|3.714869|3.377955|2.835270|2.618023|2.767375|3.255189|4.316306|2.413031|4.008105|6.959512|9.334059|10.164836|5.469232|4.382937|3.470263|3.237924|3.609471|4.664646|8.766661|3.804387|0.301761|0.301034|0.500000| |3.667695|5.124261|5.677965|9.039075|0.216648|26.024464|9.695952|49.940216|8.225844|6.932442|6.115301|4.403067|3.762408|3.931098|5.005168|5.613712|2.954250|5.359198|4.146835|6.937634|4.606006|2.748201|2.527648|2.141712|1.979108|2.078133|2.421063|4.466190|2.192221|0.096216|0.093443|0.091041|0.500000| |7.565272|9.171557|5.865343|5.005809|0.116649|8.232784|9.566563|50.185302|26.067336|3.929083|3.893896|3.079408|2.636755|2.646403|3.106264|3.997091|2.147219|4.002472|4.160277|6.223345|5.147866|2.981877|2.595325|2.203766|2.097267|2.285511|2.727722|5.331924|2.617303|0.216193|0.202783|0.148008|0.134273|0.500000| |3.862033|5.165865|5.647641|6.906995|0.141462|9.713942|6.244778|33.991669|7.478909|8.911696|17.726576|8.946502|5.662729|4.958840|5.643336|6.521104|3.130786|7.551362|4.323295|6.545196|5.417898|3.181055|2.735177|2.328920|2.234385|2.457316|2.945702|5.799396|2.868209|0.093260|0.107645|0.096517|0.181077|0.127032|0.500000| |2.729258|3.237357|3.569810|4.060543|0.096702|5.247937|3.462622|21.585534|4.406050|5.629377|8.859062|17.734986|9.013577|5.662527|4.959973|7.648179|3.340452|13.160863|3.230560|5.173243|4.339858|2.796657|2.460558|2.185860|2.150363|2.363178|2.719742|5.304797|2.774146|0.067291|0.077418|0.072190|0.106714|0.080792|0.214620|0.500000| |3.204862|3.994183|5.504140|7.087064|0.226711|6.569180|3.696238|20.569711|4.764607|8.921429|5.663963|4.961799|5.637181|8.936413|17.760202|12.474948|7.412188|7.509922|6.014648|12.093554|6.453044|4.093604|4.004253|3.244723|2.830474|2.857382|3.329865|5.605694|2.631848|0.079506|0.080825|0.090726|0.128567|0.082273|0.124239|0.107700|0.500000| |2.077477|2.327057|2.767030|3.034211|0.088781|3.467100|2.191229|13.485146|2.893075|3.601057|3.185332|3.418481|4.425689|5.866655|4.879557|16.969867|17.647808|7.652596|3.087546|5.977708|3.999555|2.983426|3.133268|2.928898|2.656456|2.559906|2.691104|4.409964|2.226899|0.052936|0.054834|0.059857|0.070639|0.053262|0.075050|0.082462|0.145205|0.500000| |2.308667|2.673203|3.278446|3.817036|0.117391|4.249834|2.582073|15.619538|3.332322|4.522543|3.708889|3.761581|4.721614|6.974019|6.658606|16.447215|17.571441|7.356430|3.591196|7.209005|4.352437|3.082187|3.211994|2.854251|2.525478|2.457443|2.671796|4.423496|2.184808|0.058996|0.059842|0.065845|0.087717|0.060312|0.085949|0.087641|0.224090|0.300013|0.500000| |2.538189|2.880713|3.585623|3.859784|0.114248|4.132144|2.568974|15.222778|3.449798|4.588653|3.774890|3.835758|4.823214|7.107733|6.726463|16.451509|17.575765|7.492681|4.274098|8.577922|5.427173|4.041135|4.300818|3.774279|3.271366|3.147492|3.430160|5.458961|2.636186|0.063574|0.065898|0.074330|0.081716|0.062451|0.087277|0.089208|0.221613|0.299473|0.298851|0.500000| |2.152031|2.448715|2.823981|3.157807|0.083921|3.777410|2.422617|15.145232|3.153094|4.201173|4.448422|6.065775|10.110879|7.986995|5.072877|15.929424|5.507101|35.671843|2.887970|5.023150|3.892902|2.744670|2.587434|2.384095|2.318790|2.428251|2.642589|4.729289|2.477612|0.053973|0.059019|0.059954|0.077713|0.058245|0.101270|0.151362|0.118595|0.144326|0.129005|0.130994|0.500000| |6.652044|6.757961|7.639023|5.153699|0.123246|5.507723|3.892999|20.923628|6.402800|4.991266|4.565054|3.888005|3.620013|3.826867|4.448938|5.770667|3.118957|5.381484|9.493036|10.898276|26.081362|9.386653|5.755754|4.297922|4.106306|4.971546|7.758909|16.010280|5.568073|0.135140|0.176697|0.215834|0.094673|0.114434|0.122071|0.095855|0.117837|0.075785|0.081425|0.098740|0.079759|0.500000| |3.620036|3.695917|4.457386|3.775026|0.110464|4.046513|2.702677|15.536324|3.999330|3.591855|2.998333|2.740733|2.872642|3.391805|3.906973|5.817658|3.673024|4.475517|6.833332|15.023406|9.526860|8.973251|17.825574|8.896239|5.652518|4.954557|5.647639|7.607729|3.329546|0.089734|0.088940|0.119691|0.074548|0.073411|0.076292|0.067178|0.123657|0.090821|0.097173|0.127778|0.071074|0.143424|0.500000| |2.626916|2.577120|2.885889|2.573819|0.073655|2.948509|2.023307|12.210034|2.958454|2.565324|2.285442|2.198036|2.339023|2.648308|2.799069|4.803055|3.019902|3.849933|3.732669|7.211161|5.636654|5.652175|8.931816|17.725214|8.935788|5.645583|4.959442|6.519709|3.133832|0.066979|0.068091|0.084279|0.055841|0.056149|0.058905|0.055632|0.084518|0.080354|0.077880|0.100944|0.062119|0.098222|0.215380|0.500000| |2.424441|2.316531|2.498105|2.220167|0.061216|2.612215|1.833167|11.246333|2.704135|2.270223|2.122753|2.092700|2.200709|2.370587|2.410058|4.266683|2.529103|3.723185|3.049821|5.401077|4.928585|4.940465|5.637021|8.926534|17.723725|8.922069|5.658278|7.444737|3.906309|0.061335|0.065658|0.076822|0.049552|0.052204|0.055460|0.054298|0.069127|0.068481|0.064029|0.081082|0.059507|0.092998|0.124103|0.214486|0.500000| |2.811234|2.629828|2.768128|2.398234|0.063671|2.839412|2.027137|12.367742|3.050863|2.487078|2.408841|2.382599|2.433414|2.517372|2.543496|4.353494|2.443326|4.102812|3.284490|5.388760|5.739919|5.619560|4.949678|5.662589|8.921863|17.762093|8.927379|12.542495|7.472595|0.069069|0.079342|0.088799|0.053233|0.059251|0.063776|0.062712|0.070048|0.064818|0.061560|0.076892|0.063889|0.117402|0.107611|0.124339|0.216156|0.500000| |2.982857|2.854411|2.962024|2.593119|0.066344|3.108211|2.238816|13.669777|3.370471|2.791407|2.857614|2.894343|2.866134|2.801511|2.763429|4.674669|2.478146|4.859302|3.300503|5.155016|5.774733|4.793429|3.816055|3.765225|4.588533|6.731928|7.072921|16.454540|17.575295|0.071581|0.088266|0.089854|0.058151|0.065509|0.076439|0.078093|0.072570|0.064939|0.062103|0.075829|0.073355|0.131728|0.088784|0.087130|0.113125|0.222669|0.500000| |3.261619|2.922991|2.910515|2.464155|0.063380|3.000035|2.213469|13.565967|3.422630|2.524601|2.540349|2.475288|2.404385|2.392283|2.446450|3.975346|2.158360|4.015047|3.228547|5.016911|5.687936|4.713057|3.762711|3.723874|4.554657|6.703970|6.976465|16.446352|17.571657|0.078836|0.098225|0.100726|0.055635|0.067857|0.069676|0.066679|0.065553|0.056438|0.055380|0.066096|0.060687|0.129726|0.087594|0.086303|0.112737|0.226491|0.298734|0.500000| |3.556387|3.288960|3.240758|2.759938|0.068867|3.387056|2.517326|15.343395|3.902717|2.897221|3.042311|2.977835|2.792808|2.679823|2.721805|4.319193|2.268765|4.623498|3.416970|5.137215|5.953991|4.410648|3.409728|3.186258|3.612450|4.896250|5.863757|16.982689|17.648231|0.083778|0.111753|0.104494|0.062495|0.077128|0.084740|0.081576|0.070642|0.058621|0.058161|0.068478|0.068164|0.147582|0.082149|0.075081|0.088904|0.146048|0.299876|0.299962|0.500000| 1628.066027 -9405.464374 3549.277281 -189.558032 -4417.679098 2787.774074 -1629.905024 2.001130 3D4B000000000020 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