Version2.1 2020-12-14T20:47:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 29-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)O[C@@H](C)C(=O)Nc1nc(cs1)c2ccccc2)NC3=NS(=O)(=O)c4c3cccc4 C09988097 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)O[C@@H](C)C(=O)Nc1nc(cs1)c2ccccc2)NC3=NS(=O)(=O)c4c3cccc4 C01[X(C22H20N4O5S2)] 153 C1 543 O=C([C@@H](OC(=O)[C@@H](NC1=NS(=O)(=O)c2c1cccc2)C)C)Nc1scc(n1)c1ccccc1 O=C([C@@H](OC(=O)[C@@H](NC1=NS(=O)(=O)c2c1cccc2)C)C)Nc1scc(n1)c1ccccc1 C[C@H](NC1=N[S](=O)(=O)c2ccccc12)C(=O)O[C@@H](C)C(=O)Nc3scc(n3)c4ccccc4 InChIKey=IEBGZTUTUVWWSJ-KBPBESRZSA-N InChI=1S/C22H20N4O5S2/c1-13(23-19-16-10-6-7-11-18(16)33(29,30)26-19)21(28)31-14(2)20(27)25-22-24-17(12-32-22)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,26)(H,24,25,27)/t13-,14-/m0/s1 InChI=1/C22H20N4O5S2/c1-13(23-19-16-10-6-7-11-18(16)33(29,30)26-19)21(28)31-14(2)20(27)25-22-24-17(12-32-22)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,26)(H,24,25,27)/t13-,14-/m0/s1/f/h23,25H C[C@@H](C(=O)O[C@@H](C)C(=O)Nc1nc(cs1)c2ccccc2)NC3=NS(=O)(=O)c4c3cccc4 C01[X(C22H20N4O5S2)] 153 C01 543 O=C([C@@H](OC(=O)[C@@H](NC1=NS(=O)(=O)c2c1cccc2)C)C)Nc1scc(n1)c1ccccc1 O=C([C@@H](OC(=O)[C@@H]([NH][C]1=NS(=O)(=O)[C]2[C]1[CH][CH][CH][CH]2)C)C)N[C]1SC=[C]([N]=1)[C]1[CH][CH][CH][CH][CH]1 C[C@H](NC1=N[S](=O)(=O)[C]2[CH][CH][CH][CH][C]12)C(=O)O[C@@H](C)C(=O)Nc3scc(n3)[C]4[CH][CH][CH][CH][CH]4 InChIKey=IEBGZTUTUVWWSJ-KBPBESRZSA-N InChI=1S/C22H20N4O5S2/c1-13(23-19-16-10-6-7-11-18(16)33(29,30)26-19)21(28)31-14(2)20(27)25-22-24-17(12-32-22)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,26)(H,24,25,27)/t13-,14-/m0/s1 InChI=1/C22H20N4O5S2/c1-13(23-19-16-10-6-7-11-18(16)33(29,30)26-19)21(28)31-14(2)20(27)25-22-24-17(12-32-22)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,26)(H,24,25,27)/t13-,14-/m0/s1/f/h23,25H 3445.2992801882 -2231.8566301 1-A 31311.7759 126 417 543 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|3.971922|4.011229|0.111541|4.890799|7.378507|12.983084|8.857717|0.173296|17.593600|6.960423|10.953677|7.223278|4.080549|4.613029|2.842336|2.842465|25.472813|2.394831|2.349271|2.022372|1.820052|1.839776|2.075186|4.257193|2.660330|3.561255|15.242707|3.553346|3.657530|2.012109|2.238982|2.108732|1.829460|1.699403|1.764818|0.132327|0.093047|0.103216|0.300231|0.300501|0.500000| |3.044858|3.293656|0.084546|4.429426|8.662120|8.788696|7.478916|0.228199|5.970930|9.283681|10.823647|26.006725|9.522874|10.731487|5.043117|4.383652|37.425521|3.954598|3.918067|3.093942|2.643707|2.654050|3.120823|3.987277|2.442475|3.049381|13.452351|3.099199|3.203741|1.912037|2.190512|2.208873|1.930371|1.730810|1.721115|0.087748|0.072162|0.087283|0.189151|0.132794|0.137458|0.500000| 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|1.521734|1.566173|0.041581|1.782003|3.374687|3.273003|2.113386|0.060972|2.068136|2.307982|3.788879|3.757574|3.101160|5.310491|4.123050|3.265055|19.075364|5.634176|8.935177|17.713776|8.915524|5.652109|4.961705|2.048235|1.365497|1.749254|8.298349|1.970279|2.008914|1.196966|1.307817|1.349911|1.260217|1.159523|1.132258|0.043014|0.038932|0.043809|0.063507|0.053269|0.054439|0.081442|0.084870|0.215548|0.500000| |1.384801|1.406196|0.037154|1.568371|2.966357|2.834488|1.779239|0.050632|1.721635|1.962139|3.327023|3.090102|2.591993|4.228026|3.562696|3.048886|17.270989|4.927062|5.640487|8.906316|17.716308|8.904675|5.644252|1.861250|1.251949|1.603848|7.681303|1.840360|1.849447|1.114289|1.211711|1.257995|1.186004|1.093553|1.062503|0.038869|0.035761|0.040221|0.051504|0.044500|0.046139|0.064578|0.084611|0.124114|0.214642|0.500000| |1.476512|1.476989|0.038573|1.637771|3.105989|2.927283|1.816228|0.050948|1.727145|2.059485|3.583672|3.213194|2.797738|4.465829|4.111672|3.760292|19.979499|5.631415|4.957714|5.651787|8.907609|17.715245|8.938635|1.962407|1.315943|1.678168|8.020845|1.934637|1.910328|1.168384|1.275552|1.329706|1.251768|1.149278|1.113489|0.041260|0.038119|0.043528|0.050859|0.044200|0.046881|0.064929|0.112026|0.107656|0.124144|0.214528|0.500000| |1.799308|1.780368|0.045781|2.001665|3.822621|3.569468|2.234625|0.061833|2.078884|2.658575|4.698882|4.231815|3.983236|6.405900|7.008640|6.887553|30.425386|8.889411|5.647506|4.962863|5.654889|8.959085|17.724137|2.346044|1.546942|1.957255|9.215591|2.222117|2.171187|1.342115|1.483559|1.545759|1.433534|1.303858|1.265486|0.050322|0.045842|0.053956|0.060931|0.052075|0.056747|0.082403|0.223406|0.124199|0.107687|0.124351|0.216781|0.500000| |6.173353|9.100331|0.184969|7.834416|15.189276|9.057536|4.073286|0.114090|3.166576|3.845013|6.951433|4.443893|2.855186|3.401342|2.239794|2.289521|19.533878|1.954030|1.853273|1.651893|1.555083|1.612817|1.798466|26.057019|9.437708|8.155823|30.516038|6.378494|6.418130|4.831902|7.252592|6.893328|4.599101|3.746021|3.789275|0.132498|0.151373|0.173078|0.077559|0.085967|0.083855|0.086525|0.058412|0.053841|0.043933|0.039953|0.042286|0.050860|0.500000| |3.715916|4.438436|0.107860|4.104958|8.204382|5.687194|2.822269|0.081196|2.336711|2.754676|4.941618|3.425936|2.315428|2.877424|1.950937|1.982687|16.045245|1.753917|1.667704|1.516277|1.448181|1.503463|1.650646|8.915111|6.494283|6.213066|28.750849|6.093330|6.093578|5.632129|8.839167|17.723559|8.912656|5.625811|4.896454|0.086282|0.100476|0.107112|0.059614|0.064001|0.062044|0.068112|0.051577|0.047739|0.040416|0.037567|0.039875|0.046841|0.232854|0.500000| 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