Version2.4 2021-05-26T01:00:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 06-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc(c(c(c1OC)OC)CNC(=O)CSc2nc([nH]n2)c3ccccc3)C(=O)[O-] C06603318 RHF 6-31G(d) (6D,7F) COc1cc(c(c(c1OC)OC)CNC(=O)CSc2nc([nH]n2)c3ccccc3)C(=O)[O-] C01[X(C21H21N4O6S1)] 153 C1 526 COc1c(CNC(=O)CSc2n[nH]c(n2)c2ccccc2)c(cc(c1OC)OC)C(=O)[O-] COc1c(CNC(=O)CSc2n[nH]c(n2)c2ccccc2)c(cc(c1OC)OC)C(=O)[O-] COc1cc(C([O-])=O)c(CNC(=O)CSc2n[nH]c(n2)c3ccccc3)c(OC)c1OC InChIKey=PODUSYYVLKEWAY-UHFFFAOYSA-M InChI=1S/C21H22N4O6S/c1-29-15-9-13(20(27)28)14(17(30-2)18(15)31-3)10-22-16(26)11-32-21-23-19(24-25-21)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,22,26)(H,27,28)(H,23,24,25)/p-1 InChI=1/C21H22N4O6S/c1-29-15-9-13(20(27)28)14(17(30-2)18(15)31-3)10-22-16(26)11-32-21-23-19(24-25-21)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,22,26)(H,27,28)(H,23,24,25)/p-1/fC21H21N4O6S/h22,24H/q-1 COc1cc(c(c(c1OC)OC)CNC(=O)CSc2nc([nH]n2)c3ccccc3)C(=O)[O-] C01[X(C21H21N4O6S1)] 153 C01 526 COc1c(CNC(=O)CSc2n[nH]c(n2)c2ccccc2)c(cc(c1OC)OC)C(=O)[O-] CO[C]1[C]([C]([CH][C]([C]1OC)OC)[C]([O])=O)C[NH][C](=O)CS[C]1[N]N[C]([N]1)[C]1[CH][CH][CH][CH][CH]1 CO[C]1[CH][C]([C](CNC(=O)CS[C]2[N]N[C]([N]2)[C]3[CH][CH][CH][CH][CH]3)[C](OC)[C]1OC)C([O])=O InChIKey=DVNDWTJRQZLLCO-UHFFFAOYSA-N InChI=1S/C21H21N4O6S/c1-29-15-9-13(20(27)28)14(17(30-2)18(15)31-3)10-22-16(26)11-32-21-23-19(24-25-21)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24,25) InChI=1/C21H21N4O6S/c1-29-15-9-13(20(27)28)14(17(30-2)18(15)31-3)10-22-16(26)11-32-21-23-19(24-25-21)12-7-5-4-6-8-12/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24,25)/f/h22,24H 3158.6616219799 -1871.9644895 1-A 27799.5291 120 406 526 |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| -91.86343 -20.48585 -20.47082 -20.46402 -20.41048 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9.21724
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6198.6123 46964.2938 49206.9516 0.99999 0.00313 -0.00163 -0.00309 0.99973 0.02307 0.00170 -0.02306 0.99973 1 0.01397 0.00184 0.00176 0.29115 0.03843 0.03668 11.29 21.05 23.87 39.60 51.96 58.47 69.30 88.84 92.34 114.30 127.87 130.98 153.43 165.10 195.16 200.90 209.59 227.33 238.83 247.04 269.68 298.47 327.72 346.22 368.44 380.11 415.73 428.98 445.22 494.32 525.84 534.16 541.30 555.53 582.99 593.46 650.24 679.92 704.60 714.09 745.29 762.37 815.10 828.43 834.97 859.61 924.30 934.59 975.43 1054.74 1065.78 1090.63 1102.63 1108.42 1116.81 1159.53 1189.48 1198.46 1249.92 1262.05 1265.69 1296.27 1305.46 1341.29 1377.14 1431.15 1472.80 1474.87 1482.86 1509.27 1559.49 1568.22 1570.28 1578.78 1590.40 1608.61 1625.64 1631.01 1672.01 1704.59 1709.44 1730.59 1747.82 1778.10 1794.47 1797.78 1840.03 1856.70 1863.23 1866.00 1868.30 1875.21 1906.18 1915.38 1924.12 1925.67 1942.03 1960.87 1994.73 2002.95 2022.62 2105.59 2111.26 2130.43 2141.68 2191.50 2209.70 2255.62 2268.12 2312.92 2327.55 2330.69 2352.57 2355.87 2368.05 2370.06 2373.30 2373.49 2383.26 2383.56 2386.07 2393.09 2406.19 2443.11 2470.72 2520.41 2547.97 2574.86 2585.84 2620.92 2732.30 2745.37 4611.78 4616.19 4644.64 4700.89 4701.02 4710.67 4713.05 4733.41 4744.36 4750.20 4774.73 4780.97 4827.33 4840.67 4847.33 4857.73 4873.87 4908.38 4959.64 5360.68 5667.62 0.439218 0.468396 0.469341 0.372578 -1871.525272 -1871.496093 -1871.495149 -1871.591911 3.245413D-04
MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE COc1cc(c(c(c1OC)OC)CNC(=O)CSc2nc([nH]n2)c3ccccc3)C(=O)[O-] C06603318 RHF 6-31G(d) (6D,10F) C1 457.118181 |X|Y|Z| 155.264537 49.621225 35.071755
64.649586 22 6 7 16 17 4 1
|36.858105| |13.655864|73.516695| |8.048780|24.939457|36.858105| |6.777943|13.970180|13.806720|36.858105| |4.533133|9.178470|7.865574|13.685832|36.858105| |3.785987|8.126223|6.775536|7.893442|13.605863|36.858105| |3.999602|9.386928|7.946840|6.944698|7.944555|13.621402|36.858105| |5.269099|14.517826|13.715911|7.980782|6.829400|7.822229|13.745842|36.858105| |4.674818|12.634295|7.971333|5.234094|4.585175|5.182915|7.990959|13.951917|73.516695| |4.168067|10.377954|5.991228|4.337753|3.875649|4.302701|6.005261|8.180453|24.163341|36.858105| |3.203118|7.235850|5.256956|4.638285|5.207749|7.927750|13.942750|8.108166|12.554478|5.858597|73.516695| |2.888677|6.378174|4.361145|3.868809|4.223486|5.791411|8.102201|6.152636|10.778852|4.818904|24.022098|36.858105| |2.913880|5.956029|4.397573|4.964285|7.395201|12.516019|7.589940|5.005399|6.924323|3.435073|11.983933|5.384686|36.858105| |2.651266|5.256353|3.726504|4.256726|5.972450|7.675848|5.433651|4.043045|5.839493|2.857983|8.863319|4.663725|13.127476|53.358707| |2.341716|4.636526|3.166171|3.430614|4.360976|5.426715|4.518961|3.503152|5.341719|2.620324|8.073223|4.711886|7.711915|19.559151|36.858105| |2.213557|4.442901|2.990889|3.102376|3.780431|4.845781|4.442400|3.434075|5.431679|2.687524|8.728675|5.439902|6.586342|11.458394|15.728367|73.516695| |2.140331|4.119588|2.726461|2.983750|3.632998|4.066056|3.468085|2.890280|4.497654|2.222095|6.033283|3.575846|5.032224|10.895289|12.479598|14.190862|36.858105| |1.840754|3.539963|2.272910|2.394091|2.768617|3.097820|2.840278|2.440100|3.964222|1.985675|5.183536|3.214851|3.659821|6.561132|6.964287|11.935966|10.493088|388.023441| |1.701978|3.202044|2.018446|2.147881|2.432449|2.592282|2.367580|2.103584|3.430290|1.731213|4.202810|2.546772|2.934762|5.087594|4.642323|7.531565|7.011046|77.162449|36.858105| |1.533471|2.873337|1.783955|1.873794|2.080427|2.206891|2.059230|1.858964|3.083162|1.571112|3.693399|2.248121|2.454135|4.052482|3.576294|6.111269|4.729753|50.083136|14.022711|53.358707| |1.479037|2.738652|1.687425|1.784440|1.964562|2.040471|1.894693|1.732432|2.868947|1.466953|3.349971|2.010390|2.233951|3.648802|3.082811|5.152981|4.016421|35.935316|9.122222|19.920705|36.858105| |1.581413|2.910257|1.803108|1.936365|2.147595|2.197730|2.003859|1.830039|2.990953|1.522443|3.482102|2.063558|2.402710|4.002116|3.313142|5.315719|4.501892|35.764794|9.231797|12.057243|14.314084|53.358707| |1.553546|2.831705|1.744865|1.884918|2.076860|2.091144|1.900513|1.751197|2.858051|1.459878|3.272085|1.918433|2.260176|3.714197|2.977765|4.751044|3.909865|28.962714|6.343529|8.317011|9.027473|26.134609|0.500000| |1.745955|3.242434|2.042054|2.212255|2.507114|2.594516|2.325330|2.085372|3.363119|1.696485|4.025999|2.388096|2.894917|5.052848|4.314632|6.642431|6.588182|49.770342|14.699455|11.620429|8.668847|19.212623|0.260360|53.358707| |1.337787|2.463063|1.499496|1.574262|1.708693|1.763533|1.656910|1.534243|2.567364|1.323830|2.937700|1.757776|1.905322|3.022197|2.495060|4.249043|3.065874|26.358217|5.393266|10.499885|12.921261|10.420947|0.185725|7.164925|36.858105| |1.253616|2.317669|1.406393|1.463332|1.583315|1.648943|1.565663|1.449985|2.447915|1.270386|2.809790|1.687889|1.786153|2.789639|2.313596|4.037479|2.751403|24.289841|4.513726|8.861171|7.720298|7.014189|0.126762|5.590503|13.692840|36.858105| |1.155803|2.127179|1.280491|1.327403|1.423323|1.473866|1.407886|1.315421|2.233998|1.166328|2.525241|1.510271|1.581243|2.429262|1.981014|3.471357|2.294933|19.484418|3.406510|6.025875|5.089705|5.320345|0.102112|4.371208|7.923975|13.776875|36.858105| |1.129010|2.063376|1.236104|1.284917|1.369755|1.403529|1.338278|1.259424|2.136734|1.116124|2.380445|1.415200|1.491768|2.283237|1.833985|3.180207|2.119814|17.338077|3.029743|5.075513|4.477885|5.038487|0.101651|4.069387|6.851964|7.932220|13.737064|36.858105| |1.188912|2.163246|1.297400|1.357463|1.447792|1.471472|1.393372|1.312991|2.214143|1.151515|2.455844|1.455190|1.558278|2.404125|1.919394|3.278977|2.252441|18.034755|3.255026|5.330488|5.053772|5.939492|0.125261|4.565806|7.913238|6.871181|7.943432|13.756503|36.858105| |1.296470|2.365032|1.429196|1.504260|1.617599|1.645954|1.546079|1.447018|2.422290|1.251499|2.715563|1.612297|1.753614|2.752475|2.217645|3.744012|2.680053|21.647792|4.180731|7.008671|7.611025|8.671951|0.182770|6.021563|13.704002|7.934188|6.883668|7.942181|13.759312|36.858105| |3.751972|6.894839|5.020812|7.649635|12.239148|7.253747|4.918096|4.389106|5.936002|2.965831|6.740102|3.265994|6.066191|7.741022|4.124972|6.109424|3.681870|19.469654|2.491573|2.880697|2.031807|3.085031|0.061759|3.604065|1.762989|1.617043|1.453097|1.407048|1.499174|1.681723|36.858105| |3.998355|6.868541|4.690589|7.084795|8.098757|5.226823|4.022624|3.874505|5.421612|2.766194|5.662122|2.784542|4.406153|5.679868|3.274064|5.009701|3.037378|16.791636|2.208272|2.599679|1.859245|2.819946|0.057189|3.217998|1.636521|1.501688|1.361958|1.329417|1.419432|1.580221|15.559428|73.516695| |3.044652|5.652195|3.980941|5.319679|7.977407|6.475765|4.404117|3.745728|5.265275|2.650665|6.438222|3.200512|6.732274|9.766518|4.906216|6.887222|4.440619|22.218399|2.834139|3.209613|2.256920|3.470564|0.069225|4.145380|1.929927|1.760027|1.567491|1.511350|1.613815|1.826884|15.362404|15.279430|73.516695| |17.608588|17.017468|5.882745|4.924239|3.623880|3.172857|3.411502|4.407786|7.554153|3.933417|5.078928|2.629369|2.532535|3.166267|2.095842|3.564943|1.931782|12.042480|1.574428|1.949682|1.384297|2.001807|0.040173|2.189895|1.261665|1.187150|1.100067|1.076401|1.130666|1.226126|3.093100|5.824173|4.615537|0.500000| |17.557728|16.448813|7.090795|6.803431|4.619267|3.751631|3.819156|4.788316|7.389213|3.582666|5.431546|2.821431|2.913756|3.717966|2.415124|4.003885|2.245201|13.629769|1.790207|2.187313|1.557798|2.283239|0.045932|2.522244|1.405466|1.308252|1.204177|1.180027|1.249438|1.367226|3.952651|7.584234|5.686018|0.299663|0.500000| |17.556630|16.436306|7.054671|6.794123|4.612300|3.741187|3.809422|4.768987|7.350217|3.885127|5.438694|2.699142|2.911681|3.563139|2.282737|3.815982|2.084447|12.674542|1.652635|2.025447|1.439139|2.100052|0.042245|2.316922|1.302937|1.221278|1.127210|1.101965|1.160399|1.264082|3.957979|7.825015|5.604786|0.299586|0.299944|0.500000| |7.484491|12.428173|8.874069|17.811975|9.083528|5.673481|4.998215|5.649961|7.476862|3.653933|6.544153|3.188260|4.078823|5.005237|3.021716|4.833802|2.730114|15.717343|2.032077|2.427525|1.719336|2.554417|0.051273|2.887122|1.526431|1.413721|1.288397|1.255418|1.331745|1.471952|7.423292|14.956166|8.972213|0.146204|0.224697|0.227306|0.500000| |4.804525|11.964082|6.315691|4.544831|3.873211|4.044583|5.221743|7.239445|16.465195|17.561555|8.421176|3.910965|3.204007|3.649163|2.424339|4.338151|2.087852|13.175681|1.639152|2.026822|1.401728|1.990011|0.039188|2.207760|1.269175|1.214667|1.118750|1.075554|1.112511|1.206878|3.006110|5.118296|4.682135|0.126969|0.109031|0.127155|0.109112|0.500000| |3.580503|8.401541|5.222824|4.094741|3.888044|4.526870|6.341942|7.253658|16.472295|17.571545|12.103400|5.145546|3.733040|4.092513|2.749172|5.078518|2.287807|14.530352|1.761729|2.172286|1.482910|2.090326|0.040793|2.337622|1.335397|1.285548|1.178075|1.123117|1.155546|1.256606|2.994670|4.887586|4.834974|0.092615|0.087526|0.096047|0.095420|0.298731|0.500000| |3.651779|8.584752|4.674148|3.553210|3.214382|3.533798|4.685279|5.904421|16.890044|17.591556|8.606898|4.367407|2.951086|3.447772|2.379600|4.389955|2.048790|13.302039|1.638951|2.044346|1.402535|1.967305|0.038480|2.175355|1.273802|1.228331|1.132182|1.083285|1.113814|1.205144|2.556020|4.276822|4.129703|0.099779|0.088650|0.093565|0.085945|0.299667|0.299423|0.500000| |2.747070|5.884229|4.048797|3.802161|4.328740|5.960029|7.104599|5.273101|8.607572|3.897347|16.435092|17.620004|6.003033|7.728759|6.137781|13.128164|4.427629|27.859635|2.976344|3.503433|2.269103|3.178378|0.059662|3.752279|1.951565|1.862661|1.647815|1.536754|1.585018|1.773707|3.438234|5.111206|6.177966|0.069030|0.076307|0.071564|0.087953|0.092350|0.113439|0.098647|0.500000| |3.104493|7.003929|4.635080|3.900833|4.004548|5.085742|7.242792|6.611702|12.942772|5.279124|16.447932|17.589112|4.411361|5.398145|3.972615|7.774343|3.208381|20.783632|2.389966|2.902597|1.926094|2.690571|0.051322|3.077181|1.697801|1.627690|1.464833|1.380211|1.421813|1.569548|3.087725|4.789654|5.255964|0.079284|0.084168|0.078549|0.089786|0.116431|0.145107|0.136972|0.297676|0.500000| |2.531205|5.464200|3.586203|3.221682|3.488829|4.573227|5.885773|4.792264|8.901415|4.381335|16.888658|17.606988|4.558043|5.454059|4.189495|9.017923|3.250214|21.777244|2.420353|2.956741|1.932349|2.663193|0.050418|3.049140|1.703624|1.655464|1.486421|1.385724|1.413216|1.556287|2.821801|4.349420|4.984302|0.065116|0.068257|0.066400|0.075860|0.098940|0.134382|0.115193|0.300861|0.299452|0.500000| |2.687420|5.570073|3.993585|4.187280|5.545721|8.899285|7.429604|4.824917|7.058748|3.560575|14.597961|6.445928|17.709734|12.589876|7.429556|13.542544|4.691887|26.179761|2.862068|3.306492|2.180539|3.128259|0.059555|3.733479|1.870120|1.775794|1.573404|1.473689|1.525532|1.708111|4.550101|6.333352|8.691828|0.066086|0.073683|0.073954|0.096579|0.089646|0.110797|0.085842|0.197417|0.135652|0.156728|0.500000| |2.768603|5.512171|3.964062|4.603718|6.745037|8.912796|5.885351|4.290279|6.074543|3.146314|9.399064|4.236055|17.628226|12.632885|6.029196|9.263223|4.396023|23.277464|2.717848|3.125713|2.117013|3.111025|0.060350|3.701462|1.820564|1.708891|1.521100|1.440083|1.504173|1.685315|6.342578|8.254247|13.093897|0.067035|0.076405|0.078798|0.109387|0.083660|0.095711|0.075343|0.125549|0.099912|0.104698|0.301689|0.500000| |2.708297|5.231146|3.682544|4.425292|6.333192|6.899523|4.778503|3.779126|5.424293|2.667664|7.427288|3.887006|9.304625|25.820692|9.289749|10.711444|7.541249|31.512683|3.711173|3.999956|2.713563|4.163925|0.080173|5.277247|2.244580|2.043128|1.782776|1.691613|1.799537|2.069082|6.961805|8.697770|18.229030|0.065538|0.078723|0.074945|0.109571|0.070934|0.076795|0.065750|0.126274|0.096021|0.093549|0.181864|0.227122|0.500000| |2.040468|3.871050|2.545719|2.835352|3.469340|3.756157|3.141572|2.648270|4.113792|2.067924|5.405551|3.092356|4.708433|9.800507|8.844346|10.913846|17.622139|56.263124|6.639736|6.205442|4.039277|6.395263|0.115751|9.414549|3.088883|2.748193|2.297959|2.135138|2.281726|2.721575|3.713583|5.486908|8.315171|0.051170|0.059397|0.055904|0.073324|0.054614|0.059346|0.052889|0.102043|0.077500|0.079122|0.119152|0.122035|0.209747|0.500000| |2.280262|4.357122|2.878510|3.179253|3.816649|4.102304|3.500606|2.989805|4.619936|2.246848|5.884541|3.507200|4.681465|9.693264|8.859023|11.016615|17.616116|56.276960|6.609857|6.180980|4.024315|6.374987|0.114835|9.375599|3.077879|2.703424|2.269045|2.127285|2.294355|2.747795|3.884527|5.730632|8.152279|0.056943|0.067523|0.061158|0.081418|0.058933|0.063245|0.057532|0.119836|0.090184|0.086620|0.117605|0.112751|0.205057|0.303463|0.500000| |1.271180|2.365436|1.441018|1.494046|1.624265|1.710350|1.628830|1.498151|2.533641|1.315575|2.950940|1.782732|1.870026|2.923112|2.463000|4.363975|2.913812|26.937791|4.845501|9.969888|7.201376|6.565460|0.114715|5.612291|8.948961|17.752173|8.893038|5.637071|4.953878|5.656019|1.646959|2.700695|3.194628|0.033406|0.036709|0.034386|0.039845|0.034789|0.037129|0.035348|0.054862|0.047458|0.048881|0.052109|0.049534|0.058769|0.080129|0.077930|0.500000| |1.104700|2.037280|1.223698|1.262344|1.350682|1.404411|1.349421|1.261805|2.153997|1.129527|2.435435|1.457911|1.507171|2.293663|1.869658|3.313735|2.127991|18.102492|3.032497|5.238267|4.143689|4.471548|0.085667|3.832894|5.642273|8.940469|17.717841|8.908210|5.647283|4.957576|1.371696|2.287076|2.621255|0.029278|0.031844|0.029939|0.033977|0.030062|0.031747|0.030548|0.043971|0.039262|0.040127|0.041927|0.040323|0.046465|0.058983|0.057982|0.214534|0.500000| |1.064011|1.940396|1.156987|1.199228|1.271954|1.300722|1.245278|1.177337|2.005280|1.051775|2.216578|1.314562|1.376133|2.085879|1.662973|2.895076|1.893572|15.281027|2.588845|4.207330|3.574342|4.179920|0.085183|3.484113|4.940770|5.643330|8.904979|17.713520|8.915351|5.647263|1.304690|2.202196|2.477958|0.028271|0.030834|0.028872|0.032616|0.028202|0.029379|0.028427|0.039398|0.035706|0.035850|0.037822|0.037006|0.042898|0.052962|0.052773|0.123939|0.214668|0.500000| |1.157868|2.095151|1.250626|1.309652|1.388811|1.401095|1.327280|1.258360|2.123242|1.106189|2.328228|1.373233|1.472608|2.256939|1.780442|3.031250|2.069246|16.153732|2.848526|4.471557|4.111121|5.159315|0.112509|4.073685|5.637706|4.951110|5.644989|8.908472|17.717591|8.930499|1.442941|2.446741|2.746921|0.030653|0.033853|0.031421|0.035877|0.029792|0.030758|0.029738|0.041331|0.037418|0.036974|0.039907|0.039611|0.047166|0.058367|0.058985|0.107541|0.124079|0.214707|0.500000| |1.352096|2.453637|1.482978|1.571145|1.687996|1.700593|1.587337|1.489887|2.480454|1.277384|2.761074|1.631550|1.800791|2.839977|2.262396|3.763053|2.757791|21.449631|4.163156|6.475194|6.973389|9.521936|0.226993|6.414606|8.876611|5.634970|4.957530|5.657555|8.956476|17.712249|1.770137|2.967906|3.420350|0.035444|0.039824|0.036629|0.042924|0.034326|0.035523|0.034069|0.049883|0.044238|0.043417|0.048267|0.048112|0.060015|0.078269|0.080105|0.124164|0.107602|0.124411|0.216707|0.500000|
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