Version2.4 2021-05-26T20:13:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1cc(ccc1OC(C)C)[C@H]2CC(=O)Nc3c2sc(c3c4ccccc4)C(=O)[O-] C64795401 RHF 6-31G(d) (6D,7F) CCOc1cc(ccc1OC(C)C)[C@H]2CC(=O)Nc3c2sc(c3c4ccccc4)C(=O)[O-] C01[X(C25H24N1O5S1)] 162 C1 532 CCOc1cc(ccc1OC(C)C)[C@H]1CC(=O)Nc2c1sc(c2c1ccccc1)C(=O)[O-] CCOc1cc(ccc1OC(C)C)[C@H]1CC(=O)Nc2c1sc(c2c1ccccc1)C(=O)[O-] CCOc1cc(ccc1OC(C)C)[C@H]2CC(=O)Nc3c2sc(C([O-])=O)c3c4ccccc4 InChIKey=SPNTXVJGQPTWOK-QGZVFWFLSA-M InChI=1S/C25H25NO5S/c1-4-30-19-12-16(10-11-18(19)31-14(2)3)17-13-20(27)26-22-21(15-8-6-5-7-9-15)24(25(28)29)32-23(17)22/h5-12,14,17H,4,13H2,1-3H3,(H,26,27)(H,28,29)/p-1/t17-/m1/s1 InChI=1/C25H25NO5S/c1-4-30-19-12-16(10-11-18(19)31-14(2)3)17-13-20(27)26-22-21(15-8-6-5-7-9-15)24(25(28)29)32-23(17)22/h5-12,14,17H,4,13H2,1-3H3,(H,26,27)(H,28,29)/p-1/t17-/m1/s1/fC25H24NO5S/h26H/q-1 CCOc1cc(ccc1OC(C)C)[C@H]2CC(=O)Nc3c2sc(c3c4ccccc4)C(=O)[O-] C01[X(C25H24N1O5S1)] 162 C01 532 CCOc1cc(ccc1OC(C)C)[C@H]1CC(=O)Nc2c1sc(c2c1ccccc1)C(=O)[O-] CCO[C]1[CH][C]([CH][CH][C]1OC(C)C)[C@H]1CC(=O)N[C]2=C1S[C](=[C]2[C]1[CH][CH][CH][CH][CH]1)[C]([O])=O CCO[C]1[CH][C]([CH][CH][C]1OC(C)C)[C@H]2CC(=O)Nc3c2sc(C([O])=O)c3[C]4[CH][CH][CH][CH][CH]4 InChIKey=VJTCHYUPUUWKSK-QGZVFWFLSA-N InChI=1S/C25H24NO5S/c1-4-30-19-12-16(10-11-18(19)31-14(2)3)17-13-20(27)26-22-21(15-8-6-5-7-9-15)24(25(28)29)32-23(17)22/h5-12,14,17H,4,13H2,1-3H3,(H,26,27)/t17-/m1/s1 InChI=1/C25H24NO5S/c1-4-30-19-12-16(10-11-18(19)31-14(2)3)17-13-20(27)26-22-21(15-8-6-5-7-9-15)24(25(28)29)32-23(17)22/h5-12,14,17H,4,13H2,1-3H3,(H,26,27)/t17-/m1/s1/f/h26H 3291.7317633701 -1787.008657 1-A 19057.5538 119 413 532 |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|A|A|A|A|A| -91.84448 -20.51617 -20.51169 -20.43569 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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 8440.9820 29613.8356 30064.1869 0.99997 -0.00335 -0.00742 0.00110 0.95881 -0.28405 0.00807 0.28403 0.95878 1 0.01026 0.00292 0.00288 0.21381 0.06094 0.06003 16.95 24.02 33.71 50.04 66.70 73.27 81.04 92.34 105.86 115.10 144.29 147.46 159.95 176.01 192.07 208.00 230.19 300.68 309.37 326.12 343.67 360.94 391.39 401.38 412.32 419.80 432.14 471.84 492.52 522.15 542.91 579.01 595.54 640.20 655.02 656.99 660.85 707.22 714.70 743.05 753.67 803.70 841.39 861.03 900.67 917.95 938.44 970.95 984.62 994.87 1029.47 1042.45 1098.74 1113.30 1129.15 1144.17 1159.85 1187.70 1225.13 1234.38 1275.18 1282.84 1300.96 1327.40 1346.89 1361.26 1367.03 1400.84 1415.59 1446.91 1466.67 1483.48 1489.82 1490.61 1535.02 1564.89 1565.18 1568.52 1573.95 1583.62 1590.34 1624.32 1657.03 1687.26 1694.75 1702.00 1745.69 1750.25 1783.19 1801.88 1806.57 1830.55 1853.19 1872.37 1874.22 1887.04 1889.91 1907.57 1926.78 1939.41 1982.78 2017.43 2060.44 2070.94 2078.43 2088.76 2101.71 2123.20 2133.02 2159.89 2170.99 2198.60 2202.78 2221.41 2250.66 2264.13 2280.96 2285.48 2309.38 2317.03 2341.44 2343.79 2350.89 2358.54 2367.74 2372.65 2374.30 2383.65 2419.57 2427.87 2446.47 2552.06 2576.31 2597.26 2611.60 2613.33 2785.65 2816.22 4594.60 4603.95 4612.27 4621.21 4621.90 4625.67 4641.55 4647.55 4700.30 4712.56 4715.99 4732.76 4737.24 4741.60 4745.57 4799.11 4815.72 4833.77 4851.41 4869.18 4884.33 4908.26 4930.98 5570.69 0.476882 0.505022 0.505966 0.413838 -1786.531775 -1786.503635 -1786.502691 -1786.594819 3.089988D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE CCOc1cc(ccc1OC(C)C)[C@H]2CC(=O)Nc3c2sc(c3c4ccccc4)C(=O)[O-] C64795401 RHF 6-31G(d) (6D,10F) C1 450.137520 |X|Y|Z| 51.523721 48.002228 118.736690 66.468802 21 6 7 16 19 1 1 |36.858105| |12.566117|36.858105| |8.101833|13.613077|73.516695| 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|1.479737|1.665129|3.150806|2.018517|2.190603|2.587681|2.790362|2.458880|2.114409|3.366600|1.889030|1.965305|1.646931|2.782013|0.068262|2.839343|3.473923|5.857355|6.053898|4.264266|3.311179|21.526501|3.916313|5.036835|7.865483|6.876877|7.965282|13.789859|36.858105| |1.633926|1.866353|3.554567|2.322905|2.566184|3.142645|3.429662|2.905867|2.436492|3.794661|2.107336|2.166339|1.810439|3.435106|0.082157|3.420633|4.245987|6.766372|8.126261|6.024472|4.323256|27.363865|5.259190|7.628562|13.695598|7.972364|6.913627|7.944228|13.716883|36.858105| |1.638508|1.874183|3.500589|2.263949|2.546398|3.069672|3.164380|2.664114|2.302918|3.585359|1.948885|1.865492|1.727281|3.499550|0.092562|3.019257|3.044379|4.612200|5.050237|4.957493|4.781224|48.561903|12.287376|7.165504|5.758738|5.334650|4.001070|3.421448|3.526388|4.350926|36.858105| 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|17.574515|8.864057|12.981581|4.882509|4.030095|3.131401|2.871076|3.138556|4.004035|7.503689|3.336703|3.066561|3.288647|2.674185|0.075557|2.609756|2.322953|4.080817|2.827411|2.030976|2.234857|14.280483|1.755459|1.781692|1.611238|1.464682|1.355007|1.355212|1.466608|1.609773|1.565757|2.794826|2.573469|0.301095|0.500000| |17.542233|8.862153|10.264148|4.239319|3.852675|3.003190|2.659088|2.776262|3.379063|5.979818|2.731125|2.488731|2.682482|2.676728|0.078551|2.598579|2.248095|3.897309|2.739032|1.995300|2.227505|14.447108|1.751004|1.756267|1.576507|1.446822|1.331920|1.316762|1.410173|1.549824|1.568486|2.823636|2.565028|0.300160|0.300166|0.500000| |8.850375|17.531434|16.540613|7.098663|6.811331|4.609630|3.778659|3.824057|4.773885|7.550095|3.239057|2.829603|2.988418|3.900062|0.118949|3.509709|2.854670|4.728746|3.468318|2.596824|3.054182|19.555309|2.248273|2.227389|1.931107|1.740923|1.569194|1.538268|1.662046|1.872111|1.965653|3.561321|3.143534|0.212141|0.173434|0.212608|0.500000| |8.849805|17.530253|16.540221|7.101390|6.812705|4.608733|3.775442|3.821021|4.771710|7.534273|3.242468|3.002947|2.921077|3.908837|0.112773|3.855578|3.173120|5.447799|3.692351|2.639312|3.001167|18.257661|2.172046|2.221699|1.957154|1.759810|1.599396|1.583021|1.719038|1.924824|1.877841|3.330335|3.045730|0.173432|0.212147|0.212570|0.301215|0.500000| |4.724528|7.542691|12.631424|8.976465|17.740832|8.919944|5.691003|4.986376|5.635759|7.599658|3.311977|3.011155|2.828176|7.121977|0.216649|6.042006|4.326273|6.774809|4.992856|3.719712|4.624106|26.426648|2.926311|2.969945|2.483309|2.181117|1.924280|1.877985|2.056620|2.382745|2.422196|4.291821|3.823075|0.115958|0.115927|0.119096|0.230181|0.229969|0.500000| |2.554625|3.137982|6.518148|4.953188|5.665313|8.959598|17.756761|8.923747|5.646482|7.430925|3.856841|3.669694|2.991963|6.850683|0.144743|5.145882|5.207761|7.515640|7.888848|6.611106|7.307785|39.368399|4.839151|5.208500|4.100209|3.179781|2.715141|2.731960|3.245616|4.155703|3.662882|6.090931|5.703171|0.068780|0.068707|0.064378|0.087421|0.087279|0.124632|0.500000| |2.802053|3.326737|7.585157|5.643258|4.988597|5.664398|8.955728|17.764234|8.944611|12.463697|7.240290|6.417367|4.676714|4.067482|0.098254|3.453602|3.448994|5.595071|4.766382|3.604923|3.857395|24.218391|3.069952|3.170164|2.786034|2.317355|2.089537|2.153286|2.509923|2.940737|2.618912|4.534593|4.233883|0.077356|0.077292|0.068166|0.088614|0.088528|0.108161|0.218098|0.500000| |2.893101|3.220635|7.480094|4.806419|3.857905|3.826568|4.768697|7.191397|7.298739|16.543613|17.560238|8.849383|8.943526|2.957627|0.076076|2.603376|2.547161|4.274265|3.449594|2.594002|2.777789|18.473182|2.352605|2.368436|2.141709|1.854419|1.706791|1.755617|1.991186|2.239295|2.109306|3.741449|3.454020|0.083208|0.081020|0.069213|0.084488|0.082212|0.089088|0.118396|0.251044|0.500000| |2.503667|2.673098|5.870086|3.546206|2.984802|2.962705|3.510828|4.589782|4.647471|10.097967|8.820874|17.540017|6.814090|2.427625|0.061953|2.286341|2.336659|4.102002|3.130048|2.245117|2.293985|14.892059|1.984814|2.062485|1.944329|1.703114|1.607381|1.689421|1.922223|2.093772|1.792564|3.116459|3.017507|0.070048|0.073448|0.061004|0.068129|0.071251|0.071960|0.091302|0.150794|0.213114|0.500000| |2.811334|3.152466|7.141813|4.626519|3.854405|3.878099|4.778200|6.664154|6.485171|12.540188|8.768509|17.590646|5.484888|3.037279|0.075340|2.872781|2.962748|5.197438|3.898460|2.738715|2.799536|17.385245|2.292856|2.429715|2.257493|1.939784|1.809427|1.900855|2.193952|2.440996|2.008955|3.453966|3.354841|0.076452|0.082251|0.067918|0.079257|0.085784|0.089535|0.119817|0.215584|0.209795|0.301190|0.500000| |3.064856|3.244562|7.328885|4.231581|3.388941|3.182601|3.593255|4.690989|5.385731|12.622321|8.854113|17.555433|6.933496|2.565880|0.065869|2.463118|2.471526|4.400070|3.191822|2.250746|2.329743|14.774264|1.931647|2.017176|1.883434|1.657775|1.558445|1.624195|1.832408|2.001310|1.723259|2.999448|2.885738|0.084180|0.093261|0.073011|0.079363|0.086842|0.081973|0.089278|0.137084|0.173616|0.300267|0.301609|0.500000| |3.264991|3.338671|7.554492|4.124320|3.243577|2.972636|3.280279|4.230935|5.086326|13.123997|8.851579|5.498857|17.578705|2.409135|0.064866|2.160841|2.055188|3.493504|2.727305|2.049226|2.220885|15.136320|1.905064|1.887804|1.717408|1.530346|1.419031|1.443041|1.594969|1.759330|1.747817|3.157445|2.870494|0.100297|0.091699|0.076916|0.087167|0.081355|0.079623|0.081286|0.121228|0.215782|0.140003|0.123068|0.141369|0.500000| |2.686227|2.745136|6.015991|3.392823|2.780506|2.644786|2.990022|3.824357|4.242569|10.279473|8.829998|6.865044|17.544752|2.185294|0.057822|2.006838|1.967545|3.394889|2.632091|1.947768|2.053491|13.877799|1.801515|1.811500|1.681871|1.498630|1.406029|1.448802|1.610882|1.755597|1.660592|2.961632|2.766779|0.079283|0.077611|0.064811|0.071013|0.069811|0.068473|0.076438|0.116808|0.213210|0.203121|0.139923|0.171436|0.300189|0.500000| |3.426669|3.394622|7.672524|4.016558|3.126771|2.823583|3.070087|3.923774|4.835008|13.083711|8.850966|6.858230|17.562122|2.303063|0.061435|2.139263|2.061010|3.582438|2.687729|1.965689|2.094972|13.879579|1.773054|1.792513|1.652107|1.475770|1.380124|1.414262|1.565416|1.710332|1.614518|2.877094|2.678959|0.101877|0.102302|0.079980|0.084518|0.084769|0.077547|0.075910|0.111144|0.174396|0.167331|0.140766|0.207004|0.301113|0.300115|0.500000| |2.512064|3.101277|5.405634|3.556503|4.711320|5.525464|4.256172|3.340437|3.129693|4.582870|2.273446|2.233048|1.965743|8.844834|0.226509|17.506971|9.109048|11.819374|9.133483|6.199547|6.850903|32.242239|3.921012|4.398157|3.603073|3.188922|2.706430|2.544337|2.733711|3.239662|3.019584|5.007718|4.844380|0.064070|0.066399|0.067851|0.089217|0.095849|0.140831|0.115287|0.080956|0.063463|0.056195|0.068554|0.060104|0.054122|0.050279|0.053390|0.500000| |3.072345|3.969442|6.976496|4.714700|6.564423|7.075832|5.076535|4.054804|3.940325|5.603416|2.686701|2.661765|2.277763|8.675883|0.204528|17.618276|9.028263|13.472370|7.889252|5.012661|5.582120|27.094670|3.273610|3.638534|3.083230|2.679958|2.350309|2.294208|2.526168|2.954524|2.594248|4.367182|4.193280|0.076198|0.082119|0.081314|0.109343|0.129417|0.197189|0.126297|0.094445|0.073229|0.065284|0.082767|0.072521|0.061983|0.057338|0.062521|0.302024|0.500000| |1.948336|2.285823|4.309879|2.871625|3.332696|4.210962|4.273048|3.408224|2.893235|4.348706|2.316784|2.398558|1.957385|4.937576|0.110084|5.715560|9.476982|13.812814|26.039686|9.116344|5.807393|29.315764|4.702934|6.921781|6.998461|5.150267|4.365381|4.453726|5.477595|7.379764|3.524365|5.320701|6.089337|0.051135|0.053374|0.051350|0.063145|0.067517|0.086607|0.137276|0.090094|0.066471|0.062221|0.076567|0.062672|0.052549|0.051563|0.052171|0.143533|0.129170|0.500000| 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