Version2.4 2021-05-26T12:24:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c2c(=O)n(c(=O)n(c2sc1C(=O)[O-])CC(=O)N3CCOCC3)Cc4ccccc4Cl C34778901 RHF 6-31G(d) (6D,7F) Cc1c2c(=O)n(c(=O)n(c2sc1C(=O)[O-])CC(=O)N3CCOCC3)Cc4ccccc4Cl C01[X(C21H19Cl1N3O6S1)] 147 C1 526 O=C(N1CCOCC1)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1sc(c2C)C(=O)[O-] O=C(N1CCOCC1)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1sc(c2C)C(=O)[O-] Cc1c(sc2N(CC(=O)N3CCOCC3)C(=O)N(Cc4ccccc4Cl)C(=O)c12)C([O-])=O InChIKey=YHPITUZQCZPNBX-UHFFFAOYSA-M InChI=1S/C21H20ClN3O6S/c1-12-16-18(27)24(10-13-4-2-3-5-14(13)22)21(30)25(19(16)32-17(12)20(28)29)11-15(26)23-6-8-31-9-7-23/h2-5H,6-11H2,1H3,(H,28,29)/p-1 InChI=1/C21H20ClN3O6S/c1-12-16-18(27)24(10-13-4-2-3-5-14(13)22)21(30)25(19(16)32-17(12)20(28)29)11-15(26)23-6-8-31-9-7-23/h2-5H,6-11H2,1H3,(H,28,29)/p-1/fC21H19ClN3O6S/q-1 Cc1c2c(=O)n(c(=O)n(c2sc1C(=O)[O-])CC(=O)N3CCOCC3)Cc4ccccc4Cl C01[X(C21H19Cl1N3O6S1)] 147 C01 526 O=C(N1CCOCC1)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1sc(c2C)C(=O)[O-] O=C1N(C[C]2[CH][CH][CH][CH][C]2Cl)C(=O)[C]2[C](SC(=[C]2C)[C]([O])=O)N1CC(=O)N1CCOCC1 CC1=C(S[C]2[C]1C(=O)N(C[C]3[CH][CH][CH][CH][C]3Cl)C(=O)N2CC(=O)N4CCOCC4)C([O])=O InChIKey=CGQGKXHQIAHJJA-UHFFFAOYSA-N InChI=1S/C21H19ClN3O6S/c1-12-16-18(27)24(10-13-4-2-3-5-14(13)22)21(30)25(19(16)32-17(12)20(28)29)11-15(26)23-6-8-31-9-7-23/h2-5H,6-11H2,1H3 InChI=1/C21H19ClN3O6S/c1-12-16-18(27)24(10-13-4-2-3-5-14(13)22)21(30)25(19(16)32-17(12)20(28)29)11-15(26)23-6-8-31-9-7-23/h2-5H,6-11H2,1H3 3631.4617888161 -2275.916115 1-A 17859.3740 124 402 526 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.75222 -91.86010 -20.50956 -20.45877 -20.45090 -20.44483 -20.31972 -20.31898 -15.54244 -15.53199 -15.52606 -11.31326 -11.28250 -11.27235 -11.23132 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1797.97 1832.35 1858.61 1859.58 1886.72 1928.26 1930.51 1943.21 1959.01 1978.95 2031.71 2054.76 2065.14 2099.40 2104.33 2145.19 2161.64 2166.58 2181.89 2191.33 2216.54 2221.09 2238.03 2245.46 2277.73 2313.50 2316.62 2328.81 2344.97 2352.57 2359.60 2369.76 2371.68 2376.32 2377.66 2385.07 2395.09 2456.21 2549.72 2562.40 2593.72 2731.16 2761.21 2802.94 2816.81 4579.75 4588.87 4598.31 4611.79 4617.52 4682.63 4721.18 4723.70 4727.90 4734.64 4782.40 4807.15 4819.56 4833.42 4835.13 4853.21 4860.62 4887.86 4911.38 0.415978 0.442764 0.443708 0.354565 -2275.500137 -2275.473351 -2275.472407 -2275.561550 2.989871D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE Cc1c2c(=O)n(c(=O)n(c2sc1C(=O)[O-])CC(=O)N3CCOCC3)Cc4ccccc4Cl C34778901 RHF 6-31G(d) (6D,10F) C1 476.068310 |X|Y|Z| 73.826855 106.636682 32.208182 63.293979 24 6 7 8 16 19 3 1 1 |36.858105| |12.653629|36.858105| |7.305302|13.072856|36.858105| |5.977299|7.281221|13.154196|36.858105| |6.241886|6.204708|8.054464|15.869651|73.516695| |4.166124|4.998365|7.909914|13.532026|15.069941|53.358707| |3.556543|4.460525|6.739717|7.705577|9.608057|18.774264|36.858105| |2.910681|3.483991|4.731509|5.347527|7.531922|11.423067|15.846411|73.516695| |3.813438|5.203563|7.920470|6.788382|8.464838|11.093386|13.890105|15.113986|53.358707| |5.058658|8.128254|14.058847|7.897557|9.567936|9.611538|7.952773|9.701809|18.775103|36.858105| |4.697822|7.365571|7.436514|4.839899|6.876042|5.876654|4.748868|6.790185|9.432529|11.083056|388.023441| |7.532190|14.155735|8.206095|5.119820|7.769633|5.518452|3.960622|5.689030|6.736161|7.673955|76.923682|36.858105| |5.795662|7.158660|4.951192|3.655200|5.914002|4.157861|3.014587|4.552514|4.915545|4.823858|48.987937|12.368810|36.858105| |4.265169|5.259941|4.174705|3.176473|5.079834|3.786986|2.846671|4.384868|4.722824|4.425282|49.169915|8.249193|15.459626|73.516695| |6.217590|6.276898|4.298505|3.374935|5.719201|3.796733|2.675702|4.088074|4.176151|3.937726|34.799622|8.071634|15.549604|15.149079|73.516695| 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|3.442039|3.771284|5.083091|7.787658|12.748759|17.684669|7.817914|12.410884|7.054127|4.575211|23.047332|3.139680|2.509315|4.095467|4.189702|3.940313|3.514051|6.688679|3.873120|2.529350|2.130326|3.581627|2.149910|2.565284|36.858105| |3.285812|3.432703|4.308247|6.115331|11.301758|10.300906|5.345853|8.745618|5.546500|3.803960|20.375642|2.866798|2.349486|3.820001|3.993582|3.237642|2.842447|5.241079|3.256182|2.138140|1.852436|3.162902|1.905843|2.226790|12.524323|36.858105| |3.316160|3.251690|3.829069|5.270408|11.264029|7.452671|4.036573|6.585066|4.513277|3.264822|18.288669|2.686746|2.249371|3.616171|3.915614|2.702319|2.444737|4.564259|2.849385|1.908279|1.677119|2.851591|1.700887|1.946041|7.574160|13.675917|36.858105| |2.936485|2.820115|3.166391|3.999525|8.244213|5.510280|3.229842|5.378636|3.776307|2.759149|16.139573|2.387791|2.054852|3.320609|3.619027|2.334132|2.111332|3.882352|2.513639|1.691487|1.509638|2.590202|1.545341|1.745368|5.008507|7.851566|13.788024|36.858105| |2.642838|2.601631|2.917387|3.530305|6.800103|5.029829|3.093080|5.250715|3.653792|2.627873|15.577315|2.258577|1.960340|3.207384|3.426771|2.297919|2.045632|3.688194|2.460058|1.643400|1.474686|2.559485|1.537846|1.737512|4.402167|6.784231|7.958466|13.758446|36.858105| |2.625023|2.688002|3.107907|3.746562|6.799249|5.671263|3.568210|6.152186|4.131628|2.879916|16.780026|2.359271|2.023342|3.343271|3.475577|2.595201|2.256722|4.008493|2.701934|1.779573|1.586553|2.772457|1.681438|1.924962|4.956392|7.846243|6.916418|7.969381|13.793030|36.858105| |2.887129|3.053842|3.726792|4.732128|8.235178|7.868619|4.760352|8.179765|5.155193|3.468144|19.223712|2.645586|2.207651|3.643949|3.735439|3.129571|2.677710|4.773418|3.131358|2.037142|1.784037|3.098924|1.886314|2.203132|7.415700|13.705550|8.035296|6.920393|7.959922|13.745658|36.858105| |2.612360|2.892581|3.577126|4.197415|6.717084|7.452473|5.377201|10.095688|5.798890|3.618772|20.137890|2.612326|2.183528|3.691112|3.615199|3.671940|3.015418|5.168934|3.545701|2.251717|1.958641|3.458595|2.140043|2.559066|6.058004|6.963352|4.758238|4.234260|4.791819|7.111114|10.901025|448.794386| |17.547900|8.891904|6.569663|6.039774|11.970310|5.766269|3.506345|5.134237|4.948434|4.610841|29.266951|5.881406|4.718334|6.523807|8.940639|2.908486|2.622831|4.885520|3.046434|2.016726|1.834392|3.068237|1.854970|2.046176|3.597447|3.609860|3.729025|3.352545|3.000572|2.936740|3.181334|22.386354|0.500000| |17.680783|8.990842|5.484098|4.502078|8.208950|4.632425|3.029658|4.524162|4.488696|4.271862|31.099382|7.243825|6.718334|8.326076|14.988585|2.765416|2.575859|4.811971|3.043724|2.040161|1.889913|3.132053|1.882783|2.031293|2.884648|2.783638|2.818151|2.566705|2.348488|2.326607|2.509829|18.543401|0.298622|0.500000| |17.555532|8.895320|6.535561|5.995486|12.093757|5.677009|3.494205|5.137860|4.931639|4.601634|29.300848|5.898411|4.736511|6.542249|8.982573|2.928252|2.779192|5.393713|3.203587|2.164763|1.955518|3.200208|1.902723|2.091149|3.543614|3.311505|3.417199|2.972069|2.608131|2.557142|2.827112|20.264504|0.303798|0.298700|0.500000| |3.046685|4.000197|4.836327|4.015169|5.700681|5.925702|5.849824|9.289650|12.607078|7.350274|51.122709|4.388260|3.537822|6.604708|5.183946|17.636404|8.819586|10.909164|9.526705|4.608907|3.922430|6.855867|4.893135|6.641266|3.365203|2.896340|2.471138|2.178188|2.162093|2.425445|2.847894|26.527935|0.079996|0.077939|0.079139|0.500000| |2.716149|3.384940|4.285869|4.027123|5.747093|6.702671|7.566485|14.499693|12.626012|5.789482|33.220353|3.418617|2.790981|5.024530|4.291054|17.662674|8.873132|11.124957|9.309050|4.618557|3.676474|6.525848|4.444258|6.692126|3.941059|3.283665|2.691429|2.342064|2.344753|2.700371|3.276067|32.776370|0.073231|0.068354|0.072409|0.302385|0.500000| |1.998786|2.320121|2.621883|2.510738|3.943719|3.764558|3.341424|6.406341|4.842669|3.067977|20.803573|2.391501|2.133956|3.928711|3.387933|4.441931|6.397943|10.510050|12.391276|17.497093|8.883673|12.468033|5.813270|6.899983|2.496428|2.111573|1.880141|1.669372|1.626664|1.765815|2.020900|18.062453|0.052336|0.052198|0.055825|0.111138|0.121323|0.500000| |2.297792|2.706794|3.030589|2.818570|4.397541|4.080287|3.560965|6.402472|5.375912|3.566467|24.689502|2.821431|2.499252|4.595517|3.926823|4.742736|7.625399|14.702076|12.532379|17.681377|8.849027|10.144174|5.052591|5.691454|2.622984|2.190418|1.971076|1.734211|1.665536|1.787585|2.050592|17.811943|0.058848|0.060023|0.064691|0.119591|0.117429|0.301107|0.500000| |1.818800|2.080862|2.233432|2.081538|3.335781|2.972691|2.509781|4.567925|3.745159|2.560775|18.809044|2.211871|2.068022|3.908024|3.294422|3.281193|4.241006|7.166939|7.697057|8.853728|17.602879|16.895259|5.889270|5.022192|1.972629|1.724054|1.574964|1.423044|1.386818|1.482510|1.656493|14.458889|0.047178|0.048675|0.050590|0.089666|0.086402|0.217448|0.208098|0.500000| |2.075358|2.433338|2.585152|2.322163|3.665188|3.257963|2.772719|4.880216|4.354727|3.051620|23.688067|2.671394|2.505377|4.855006|3.893914|3.907586|5.097531|8.251406|9.475754|8.868702|17.509592|16.538029|7.321714|5.883685|2.096840|1.832091|1.669048|1.504352|1.465490|1.569172|1.758471|15.337793|0.053197|0.055808|0.057023|0.111840|0.097844|0.173948|0.216592|0.300184|0.500000| |1.809039|2.109362|2.286973|2.099525|3.301820|3.056641|2.663295|4.895042|4.115523|2.727382|20.538360|2.285687|2.132482|4.130107|3.335617|3.909946|4.177668|6.052677|7.701364|5.022935|5.882766|16.907767|17.598460|8.852342|2.000527|1.800629|1.609901|1.476106|1.481046|1.622958|1.804565|16.554195|0.047986|0.048423|0.048610|0.117514|0.110630|0.130284|0.110445|0.132203|0.148280|0.500000| |2.067079|2.461270|2.635524|2.337818|3.638954|3.324663|2.895197|5.113894|4.696951|3.219853|25.759216|2.749757|2.574344|5.110084|3.935287|4.520964|5.034790|7.185176|9.489598|5.889645|7.318591|16.547854|17.504833|8.871810|2.117438|1.886598|1.694137|1.541636|1.530383|1.665030|1.860819|16.742365|0.053900|0.055591|0.055307|0.143350|0.117054|0.134003|0.132870|0.148314|0.220083|0.300065|0.500000| |2.266560|2.756209|3.149952|2.845394|4.293086|4.280428|4.023965|7.379039|6.664292|4.044252|29.008114|2.968342|2.608792|4.964759|3.985001|7.711096|7.138904|8.774208|12.361301|5.656473|5.045789|10.188525|8.928786|17.652716|2.674730|2.347466|2.033618|1.828888|1.835937|2.053414|2.354208|22.343520|0.060209|0.059284|0.060290|0.242355|0.226903|0.140888|0.127564|0.110373|0.132603|0.211350|0.218410|0.500000| |1.989472|2.345089|2.677491|2.530278|3.904884|3.875200|3.581920|7.017073|5.375711|3.254153|22.296118|2.451381|2.179352|4.072278|3.416322|5.537191|6.247598|8.377212|12.381679|6.892258|5.808945|12.474299|8.880406|17.494073|2.532556|2.203507|1.918611|1.725100|1.725616|1.920495|2.197195|20.770363|0.053042|0.051975|0.054028|0.146283|0.172724|0.200101|0.141440|0.130255|0.133890|0.217688|0.174055|0.301695|0.500000| |3.464168|3.664358|4.743246|7.210310|13.474907|12.509542|6.122796|9.876797|6.072743|4.138084|21.565277|3.023137|2.444461|3.962761|4.134999|3.501694|3.290975|6.493117|3.662612|2.456656|2.073231|3.442479|2.034356|2.390846|17.647333|8.970276|7.431362|4.840726|4.012516|4.199948|5.598376|36.567415|0.099210|0.080530|0.103111|0.084008|0.095196|0.067405|0.072016|0.053864|0.056821|0.052386|0.055779|0.068090|0.065466|0.500000| |2.939588|3.257744|4.275135|5.750336|9.177013|12.641494|7.863750|15.366720|6.843506|4.151143|21.519525|2.826520|2.300922|3.828605|3.816227|4.058070|3.655129|6.860436|4.063479|2.653705|2.207989|3.735992|2.238027|2.710474|17.715920|8.878265|5.797256|4.262812|3.963783|4.622893|6.826113|53.062596|0.084070|0.070204|0.083496|0.094236|0.117788|0.074125|0.075564|0.056841|0.059492|0.058023|0.060315|0.078000|0.075823|0.302415|0.500000| |3.529670|3.371242|3.917712|5.488298|12.916947|7.273353|3.898541|6.284107|4.415975|3.259881|18.326902|2.743784|2.296946|3.662071|4.031195|2.641238|2.447148|4.664878|2.843125|1.925772|1.689877|2.843819|1.682354|1.914852|7.125699|8.975287|17.763268|8.950582|5.662281|4.978559|5.701320|31.493123|0.108757|0.082540|0.105004|0.066967|0.071860|0.052551|0.055912|0.044257|0.046863|0.043974|0.046671|0.055067|0.052218|0.230968|0.149383|0.500000| |2.825727|2.637034|2.869048|3.524985|7.416248|4.690214|2.804927|4.675877|3.357044|2.491545|14.915256|2.242447|1.961630|3.161219|3.501689|2.102148|1.930539|3.568380|2.318193|1.575982|1.416936|2.425527|1.438451|1.607755|4.100508|5.614631|8.939633|17.718560|8.903334|5.655920|4.976757|27.435446|0.089630|0.069478|0.080401|0.054917|0.058157|0.043166|0.045052|0.037289|0.039334|0.038189|0.039968|0.046544|0.044071|0.115363|0.098632|0.216143|0.500000| 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