Version2.1 2020-08-31T21:44:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 19-Aug-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1Cc2cc(ccc2N1S(=O)(=O)C)C(=O)N3CCC(CC3)CNC(=O)C C48352713 RHF 6-31G(d) (6D,7F) C[C@@H]1Cc2cc(ccc2N1S(=O)(=O)C)C(=O)N3CCC(CC3)CNC(=O)C C01[X(C19H27N3O4S1)] 156 C1 463 CC(=O)NCC1CCN(CC1)C(=O)c1ccc2c(c1)C[C@H](N2S(=O)(=O)C)C CC(=O)NCC1CCN(CC1)C(=O)c1ccc2c(c1)C[C@H](N2S(=O)(=O)C)C C[C@@H]1Cc2cc(ccc2N1[S](C)(=O)=O)C(=O)N3CCC(CC3)CNC(C)=O InChIKey=SFPZUJZBHUZYID-CYBMUJFWSA-N InChI=1S/C19H27N3O4S/c1-13-10-17-11-16(4-5-18(17)22(13)27(3,25)26)19(24)21-8-6-15(7-9-21)12-20-14(2)23/h4-5,11,13,15H,6-10,12H2,1-3H3,(H,20,23)/t13-/m1/s1 InChI=1/C19H27N3O4S/c1-13-10-17-11-16(4-5-18(17)22(13)27(3,25)26)19(24)21-8-6-15(7-9-21)12-20-14(2)23/h4-5,11,13,15H,6-10,12H2,1-3H3,(H,20,23)/t13-/m1/s1/f/h20H C[C@@H]1Cc2cc(ccc2N1S(=O)(=O)C)C(=O)N3CCC(CC3)CNC(=O)C C01[X(C19H27N3O4S1)] 156 C01 463 CC(=O)NCC1CCN(CC1)C(=O)c1ccc2c(c1)C[C@H](N2S(=O)(=O)C)C 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0.7930 0.5566 0.5045 0.8353 0.4806 0.4289 0.3623 0.3926 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 1 6 6 6 6 6 6 6 7 16 8 8 6 6 8 7 6 6 6 6 6 6 7 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 5426.4464 26646.7835 29007.2169 0.99996 0.00187 0.00917 -0.00174 0.99991 -0.01355 -0.00920 0.01353 0.99987 1 0.01596 0.00325 0.00299 0.33258 0.06773 0.06222 19.79 28.48 50.81 54.08 61.60 74.45 76.59 90.96 101.02 112.75 121.76 191.35 230.74 241.69 275.82 304.60 323.67 341.60 344.97 379.56 409.65 436.22 445.86 461.54 471.22 503.68 557.71 575.01 600.30 627.56 646.37 669.60 676.67 685.86 697.58 719.42 756.83 787.97 801.43 819.39 879.51 895.12 923.86 963.01 971.87 1005.47 1020.19 1082.66 1121.11 1165.71 1230.07 1233.90 1247.52 1279.28 1300.01 1343.17 1346.32 1398.93 1433.61 1452.70 1480.80 1494.86 1513.07 1514.56 1535.31 1546.33 1571.55 1577.02 1580.50 1591.29 1600.31 1628.30 1679.42 1686.48 1694.93 1723.64 1741.21 1743.41 1754.33 1769.45 1774.01 1814.67 1816.13 1859.00 1866.21 1889.15 1906.59 1931.97 1955.22 1980.34 2006.96 2018.13 2040.32 2050.83 2057.39 2088.68 2098.94 2127.62 2134.13 2136.96 2183.88 2187.28 2192.32 2202.33 2229.11 2235.99 2239.26 2250.91 2258.00 2268.93 2299.79 2302.35 2306.44 2321.91 2335.28 2346.79 2348.15 2350.88 2358.01 2362.14 2363.58 2366.37 2382.46 2399.88 2471.58 2564.03 2613.30 2750.36 2813.47 4529.01 4601.23 4603.22 4616.36 4616.51 4622.90 4624.83 4629.19 4632.69 4665.72 4668.21 4691.24 4696.62 4703.51 4722.45 4745.58 4765.92 4771.28 4781.14 4809.02 4813.97 4817.70 4817.74 4866.94 4881.36 4944.98 5594.12 0.487037 0.512309 0.513253 0.427705 -1595.019426 -1594.994154 -1594.993210 -1595.078758 2.869294D-04 MUNgauss RevisionA2.0 retrievium 31-Aug-2020 DUDE C[C@@H]1Cc2cc(ccc2N1S(=O)(=O)C)C(=O)N3CCC(CC3)CNC(=O)C C48352713 RHF 6-31G(d) (6D,10F) C1 393.172228 |X|Y|Z| 117.053912 48.013521 31.686405 56.261005 16 6 7 14 2 |36.858105| |12.510935|36.858105| |8.912781|17.644127|0.500000| |7.429463|12.319953|0.242261|36.858105| |5.665948|7.927681|0.163586|12.624509|36.858105| |4.162779|5.075400|0.115871|7.294525|13.850111|36.858105| |3.459607|4.029826|0.094988|4.952888|7.961554|13.670234|36.858105| |3.483616|4.054156|0.095803|4.485548|6.916924|7.932226|13.727730|36.858105| |4.217530|5.113341|0.117713|5.154403|7.878107|6.799404|7.857382|13.717391|36.858105| |5.731993|8.004376|0.166182|8.014473|13.715664|7.951675|6.900721|8.031208|13.776287|36.858105| 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|2.109745|2.029528|0.050793|2.220248|2.425681|2.709713|2.792721|2.535528|2.291470|2.254397|2.753667|12.449366|2.914252|3.127836|1.613114|2.995168|4.948795|4.449007|3.174647|3.903141|5.090326|5.407709|3.808829|6.761839|11.538117|15.861097|73.516695| |1.780356|1.706934|0.043284|1.807986|1.963811|2.131853|2.241244|2.134319|1.961406|1.893250|2.354983|10.979979|2.586931|2.808171|1.422508|2.373731|3.913067|3.606115|2.635478|3.093817|4.019825|4.020319|3.114396|5.003637|10.685565|12.575779|14.261009|36.858105| |17.554871|8.826657|0.173985|6.842581|5.966424|4.516411|3.789915|3.803359|4.534632|5.985552|9.535795|33.841214|8.358927|7.296495|3.564416|3.004084|4.850694|3.687392|2.263673|2.176854|2.249753|2.711740|2.861721|2.092413|2.775840|2.155040|4.215237|1.975629|0.500000| 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|2.096487|2.202069|0.055484|2.559055|2.992713|3.785963|4.264344|3.469732|2.818576|2.679750|3.072390|13.837817|3.109554|3.461772|1.899696|6.049591|11.153536|9.411774|8.900518|17.525423|8.807640|6.769257|5.714402|6.971028|6.286530|3.896308|7.175448|2.999393|0.063187|0.053046|0.056083|0.072488|0.068026|0.113761|0.096261|0.069726|0.051958|0.048189|0.057026|0.215602|0.174075|0.500000| |1.801401|1.883939|0.048080|2.121166|2.447992|2.949915|3.380526|2.970367|2.452839|2.281949|2.665014|12.362786|2.787981|3.142924|1.708022|4.512745|8.096003|7.628577|8.866881|17.516186|8.791509|5.506929|4.899484|6.870340|6.333946|3.648345|6.225504|2.925102|0.053820|0.046406|0.048072|0.059283|0.056808|0.085124|0.086216|0.062552|0.046355|0.043966|0.051267|0.211876|0.214529|0.302387|0.500000| |1.902763|1.944504|0.049012|2.128198|2.484719|2.909435|3.423333|3.194926|2.648027|2.398098|2.800326|12.999313|2.926667|3.380708|1.739180|4.191809|6.619337|7.839615|6.861625|8.910891|17.446968|8.906230|6.812961|8.914959|9.571736|4.956188|7.726634|3.917803|0.057993|0.049478|0.050110|0.059460|0.055493|0.080102|0.095571|0.068734|0.046523|0.044904|0.051832|0.140570|0.203737|0.173924|0.216164|0.500000| |2.605820|2.633068|0.064102|3.010321|3.615013|4.480791|5.055888|4.219145|3.456135|3.275705|3.699684|16.101114|3.610477|4.067692|2.094077|5.879464|8.682657|9.357321|5.710405|6.767376|8.839102|17.527328|8.868119|6.938417|7.733792|5.401145|10.729773|3.918097|0.082446|0.065345|0.068524|0.086928|0.075593|0.126088|0.113651|0.084506|0.056645|0.052651|0.061998|0.127621|0.133161|0.197153|0.138635|0.174185|0.500000| |2.365035|2.347911|0.057689|2.552614|3.019380|3.488490|4.038363|3.796669|3.200133|2.920775|3.380414|15.200813|3.421826|3.955078|1.951904|4.426246|6.535151|7.638879|4.923968|5.509003|8.797172|17.555372|8.882528|6.752779|9.315923|6.289001|10.646650|4.758913|0.074774|0.060967|0.061593|0.072414|0.064200|0.093612|0.108774|0.081943|0.052059|0.049822|0.057501|0.108152|0.130523|0.138593|0.123256|0.216080|0.303511|0.500000| |2.318158|2.413182|0.059669|2.608856|3.241535|3.811480|5.044157|5.177921|3.948419|3.285375|3.656032|16.807657|3.652129|4.510570|2.208018|5.803265|7.854156|12.516160|7.078578|5.744872|6.737038|8.818886|17.525998|4.473259|5.521745|3.564973|6.098464|3.033038|0.071486|0.060364|0.059112|0.070583|0.066633|0.096943|0.171717|0.102299|0.057640|0.056422|0.067035|0.144996|0.214277|0.132344|0.128771|0.199886|0.173668|0.215382|0.500000| |2.930188|3.052425|0.073007|3.357960|4.420542|5.346482|7.458531|7.448185|5.365698|4.432345|4.668416|20.268084|4.336680|5.364739|2.577928|7.218102|8.901976|12.394005|5.669859|4.902731|5.495764|8.862400|17.688540|4.063654|5.055615|3.526488|6.452907|2.964370|0.093199|0.074620|0.073359|0.090827|0.082679|0.128567|0.215908|0.129482|0.067339|0.064331|0.078105|0.127469|0.145128|0.128068|0.107849|0.140090|0.216793|0.213671|0.303484|0.500000| |1.998500|2.004320|0.050453|2.256869|2.530258|2.980109|3.173801|2.763536|2.386036|2.310694|2.748848|12.444168|2.864052|3.122226|1.659244|3.756634|6.411415|5.782043|4.547708|6.798785|8.829488|6.859016|4.558884|17.635782|12.652129|7.505079|14.032966|4.740414|0.061198|0.050970|0.054104|0.065803|0.058835|0.087765|0.076280|0.060458|0.045432|0.042474|0.048633|0.108779|0.111412|0.205303|0.166048|0.174183|0.208989|0.167813|0.111147|0.109734|0.500000| |1.732338|1.752664|0.044651|1.941158|2.175157|2.524800|2.757026|2.481257|2.141606|2.035045|2.437633|11.295967|2.597280|2.866445|1.524388|3.307375|5.709306|5.299051|4.607164|7.090467|8.859674|5.478763|4.069887|17.539059|12.550421|5.925327|9.232144|4.337861|0.052335|0.044802|0.046707|0.055540|0.051260|0.072943|0.070592|0.055252|0.041523|0.039417|0.044857|0.110385|0.120793|0.178722|0.212284|0.212701|0.142105|0.138659|0.107352|0.095133|0.302729|0.500000| |1.714569|1.695740|0.043070|1.824727|2.034009|2.279500|2.490657|2.348596|2.077876|1.957601|2.378334|11.121273|2.574192|2.863277|1.469018|2.795640|4.611215|4.500694|3.535131|4.456409|6.471134|5.214726|3.855436|9.038494|26.092158|9.407419|10.875967|7.543568|0.052340|0.044920|0.045955|0.052177|0.047490|0.063843|0.067497|0.054698|0.039683|0.038232|0.042826|0.083806|0.098723|0.111353|0.120944|0.190643|0.127673|0.161431|0.107384|0.093999|0.181109|0.223214|0.500000| 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