Version2.0 2020-01-17T14:53:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 11-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2c(=O)c3c(oc2c1C)C(=O)N([C@H]3c4ccc(c(c4)OC)O)c5nc6ccc(cc6s5)Cl C40064123 RHF 6-31G(d) (6D,7F) Cc1ccc2c(=O)c3c(oc2c1C)C(=O)N([C@H]3c4ccc(c(c4)OC)O)c5nc6ccc(cc6s5)Cl C01[X(C27H19Cl1N2O5S1)] 159 C1 586 COc1cc(ccc1O)[C@@H]1N(c2sc3c(n2)ccc(c3)Cl)C(=O)c2c1c(=O)c1c(o2)c(C)c(cc1)C COc1cc(ccc1O)[C@@H]1N(c2sc3c(n2)ccc(c3)Cl)C(=O)c2c1c(=O)c1c(o2)c(C)c(cc1)C COc1cc(ccc1O)[C@@H]2N(C(=O)C3=C2C(=O)c4ccc(C)c(C)c4O3)c5sc6cc(Cl)ccc6n5 InChIKey=FUZCIJYOGWHEJK-QFIPXVFZSA-N InChI=1S/C27H19ClN2O5S/c1-12-4-7-16-23(32)21-22(14-5-9-18(31)19(10-14)34-3)30(26(33)25(21)35-24(16)13(12)2)27-29-17-8-6-15(28)11-20(17)36-27/h4-11,22,31H,1-3H3/t22-/m0/s1 InChI=1/C27H19ClN2O5S/c1-12-4-7-16-23(32)21-22(14-5-9-18(31)19(10-14)34-3)30(26(33)25(21)35-24(16)13(12)2)27-29-17-8-6-15(28)11-20(17)36-27/h4-11,22,31H,1-3H3/t22-/m0/s1 Cc1ccc2c(=O)c3c(oc2c1C)C(=O)N([C@H]3c4ccc(c(c4)OC)O)c5nc6ccc(cc6s5)Cl C01[X(C27H19Cl1N2O5S1)] 159 C01 586 COc1cc(ccc1O)[C@@H]1N(c2sc3c(n2)ccc(c3)Cl)C(=O)c2c1c(=O)c1c(o2)c(C)c(cc1)C COc1cc(ccc1O)[C@@H]1N(c2sc3c(n2)ccc(c3)Cl)C(=O)c2c1c(=O)c1c(o2)c(C)c(cc1)C COc1cc(ccc1O)[C@@H]2N(C(=O)C3=C2C(=O)c4ccc(C)c(C)c4O3)c5sc6cc(Cl)ccc6n5 InChIKey=FUZCIJYOGWHEJK-QFIPXVFZSA-N InChI=1S/C27H19ClN2O5S/c1-12-4-7-16-23(32)21-22(14-5-9-18(31)19(10-14)34-3)30(26(33)25(21)35-24(16)13(12)2)27-29-17-8-6-15(28)11-20(17)36-27/h4-11,22,31H,1-3H3/t22-/m0/s1 InChI=1/C27H19ClN2O5S/c1-12-4-7-16-23(32)21-22(14-5-9-18(31)19(10-14)34-3)30(26(33)25(21)35-24(16)13(12)2)27-29-17-8-6-15(28)11-20(17)36-27/h4-11,22,31H,1-3H3/t22-/m0/s1 4034.0223960211 -2373.7294449 1-A 23525.8281 134 452 586 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2251.73 2262.86 2269.64 2309.86 2333.97 2340.75 2343.63 2354.31 2358.27 2360.05 2372.45 2372.67 2390.78 2393.11 2450.87 2517.99 2536.28 2556.16 2600.90 2602.82 2606.53 2618.84 2715.92 2812.34 2941.50 4616.86 4622.51 4628.05 4652.53 4688.56 4695.64 4727.02 4739.72 4793.35 4805.97 4855.32 4870.99 4886.70 4893.96 4900.87 4908.02 4909.25 4909.47 5877.45 0.439369 0.468508 0.469452 0.375958 -2373.290076 -2373.260937 -2373.259993 -2373.353487 3.135804D-04 MUNgauss RevisionA2.0 retrievium 17-Jan-2020 DUDE Cc1ccc2c(=O)c3c(oc2c1C)C(=O)N([C@H]3c4ccc(c(c4)OC)O)c5nc6ccc(cc6s5)Cl C40064123 RHF 6-31G(d) (6D,10F) C1 518.070321 |X|Y|Z| 128.183369 76.633081 34.960284 70.028417 28 6 7 8 16 24 2 1 1 |36.858105| |12.612262|36.858105| |7.580684|13.618858|36.858105| |5.035488|7.901448|13.891382|36.858105| |4.427226|6.821112|7.947778|13.672344|36.858105| |3.293520|4.457148|5.077572|7.644755|12.860839|36.858105| |2.920824|3.778897|4.505928|6.662860|8.037632|15.871631|73.516695| 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|1.374081|1.510181|1.482596|1.601175|1.807878|1.986936|3.368750|2.328350|2.383879|3.753528|1.856989|1.677580|1.681491|2.890219|5.312394|4.388604|2.731265|0.074089|2.703996|2.857734|2.638643|2.361097|2.269425|2.406089|3.590834|1.874940|3.832962|4.178592|7.029086|7.981395|13.835413|36.858105| |1.339084|1.474876|1.460793|1.586264|1.783500|1.980748|3.401666|2.302463|2.310031|3.616418|1.807852|1.626909|1.613204|2.753242|4.937977|4.281889|2.738027|0.076511|2.699200|2.757518|2.551810|2.346038|2.307570|2.458441|3.692819|1.951128|3.804572|4.081035|6.273060|6.919801|7.934671|13.658828|36.858105| |1.422791|1.582877|1.578323|1.733467|1.964748|2.223269|3.834113|2.614843|2.579082|3.955290|1.972006|1.749941|1.714297|3.091358|5.396384|5.017370|3.214160|0.092085|3.116712|3.076525|2.780416|2.576389|2.598003|2.836993|4.123021|2.195706|4.089959|4.983727|7.110187|7.840967|6.770260|7.858757|13.835671|36.858105| |1.583350|1.783755|1.773955|1.967409|2.276248|2.615170|4.437636|3.196647|3.165829|4.706828|2.295167|2.000200|1.951350|3.976525|6.828732|6.830548|4.104385|0.115653|3.872482|3.804544|3.268793|2.937265|2.966111|3.350745|4.553742|2.403669|4.516419|7.813525|11.040201|13.687161|7.918046|6.925300|8.073722|13.732368|36.858105| |1.763238|2.026474|2.040866|2.317278|2.735904|3.282631|5.582133|4.154194|3.920575|5.553097|2.699689|2.282890|2.170666|4.879895|7.684464|9.504349|5.865460|0.179643|5.041371|4.426299|3.587992|3.282692|3.511947|4.284923|5.281351|2.847938|4.857772|10.793350|10.019250|7.435036|4.888237|4.254859|4.708056|6.724355|10.913637|388.023441| |1.195993|1.303728|1.295176|1.395569|1.543747|1.695849|2.945479|1.919269|1.915165|3.058504|1.557136|1.420152|1.409716|2.206565|3.955859|3.348108|2.222479|0.062751|2.209563|2.241140|2.131288|2.010660|1.986060|2.075952|3.264365|1.743550|3.341419|2.993975|4.412303|4.236968|4.768897|7.032288|10.927458|7.067137|4.796823|24.503240|448.794386| |17.551066|8.834237|5.886803|4.304140|3.959097|3.038476|4.786924|2.782348|3.024614|6.664817|4.600069|6.721416|6.564779|2.544081|4.411155|3.036655|2.288454|0.059417|2.119971|2.070674|1.898913|1.795426|1.828494|1.976353|3.008084|1.684370|2.930475|1.933367|2.510456|1.629541|1.511549|1.367612|1.323668|1.397011|1.553527|12.156789|9.490082|0.500000| |17.550314|8.834122|5.890902|4.306127|3.958468|3.038632|4.799409|2.775738|3.019907|6.663353|4.597461|6.716447|6.558052|2.544016|4.422240|3.033960|2.282197|0.060461|2.060705|1.970218|1.788849|1.702934|1.761726|1.930197|2.910950|1.653652|2.765884|1.933627|2.483653|1.621737|1.495973|1.360257|1.327195|1.408936|1.563350|12.347115|9.537431|0.302677|0.500000| |17.598052|8.861845|7.347159|4.807038|3.983433|3.055453|4.971594|2.677577|2.790164|5.910004|4.201930|5.581132|4.747816|2.331520|3.967475|2.858721|2.209652|0.058554|2.048870|1.958962|1.808181|1.745326|1.809762|1.956929|3.022851|1.724063|2.856673|1.825273|2.338676|1.533175|1.415175|1.292013|1.264756|1.343482|1.485137|11.748953|9.126130|0.301822|0.301819|0.500000| |7.073303|8.899976|17.725029|8.982119|5.652676|4.131014|6.924538|3.283385|3.209953|6.534368|4.989051|5.625071|4.077843|2.570442|4.195872|3.238102|2.631644|0.070181|2.450178|2.273834|2.092833|2.058487|2.190021|2.393981|3.672607|2.131734|3.329853|2.028070|2.539789|1.655906|1.504839|1.372286|1.356000|1.459463|1.623534|13.162151|9.737606|0.153337|0.153492|0.228300|0.500000| |4.097532|5.617371|8.914672|17.751421|8.966356|7.137915|13.265037|4.650818|4.035853|7.494721|5.670513|4.910948|3.533248|3.084579|4.768422|4.056771|3.574530|0.096107|3.327633|2.918661|2.641721|2.654982|2.959551|3.353705|4.918156|2.923519|4.164228|2.466909|2.989250|1.928504|1.713310|1.554774|1.551886|1.701128|1.917102|16.114935|11.023662|0.099528|0.099590|0.114021|0.214760|0.500000| |6.575964|6.698205|4.574575|3.956228|4.268318|3.339657|5.008858|3.306265|3.945473|9.579543|5.864612|8.847997|17.550224|3.354068|6.069940|3.747421|2.682766|0.069690|2.337617|2.254128|1.988123|1.841034|1.886629|2.104873|3.044540|1.703810|2.944318|2.352767|3.040779|1.944610|1.783905|1.594748|1.538275|1.632691|1.840732|14.510923|10.878531|0.175543|0.215051|0.134233|0.107885|0.090147|0.500000| |6.557030|6.687421|4.569972|3.954672|4.270710|3.341337|4.996980|3.319988|3.959618|9.592735|5.872517|8.848345|17.549159|3.357281|6.046822|3.755519|2.694924|0.068148|2.426910|2.410039|2.144031|1.960672|1.970395|2.166414|3.157669|1.738193|3.146891|2.354021|3.092630|1.959372|1.811587|1.607510|1.533587|1.615080|1.825845|14.213402|10.813414|0.214587|0.174783|0.133984|0.107759|0.090107|0.302464|0.500000| |4.751752|5.559126|4.161907|3.955249|4.728377|3.812328|5.490633|4.061071|5.348631|14.588920|7.226479|8.827879|17.658697|4.526704|8.421380|4.699556|3.234517|0.081030|2.770761|2.716055|2.333801|2.103260|2.129008|2.401833|3.358310|1.847526|3.314442|2.870759|3.734803|2.313045|2.102734|1.838997|1.751054|1.860203|2.139600|16.870276|12.157961|0.134164|0.134148|0.104323|0.095813|0.090205|0.302305|0.302282|0.500000| |2.135069|2.511386|2.515601|2.889829|3.528607|4.211151|6.736958|5.548333|5.293366|7.330900|3.515802|2.887818|2.696278|5.998498|8.769797|9.960663|6.895231|0.142246|8.911623|17.740369|8.946743|5.664849|4.959158|5.641307|6.521543|3.131442|7.553477|6.484383|8.497762|4.592606|3.803348|3.074056|2.875805|3.154321|3.978039|31.514004|18.458464|0.059257|0.056145|0.054964|0.062167|0.076868|0.066166|0.071490|0.082101|0.500000| |1.819932|2.078605|2.129623|2.402281|2.721706|3.139791|5.451808|3.540470|3.268630|5.014987|2.616976|2.268759|2.116987|3.386533|5.371999|5.255602|4.062784|0.096851|5.634779|8.860225|17.738242|9.015934|5.661205|4.960055|7.647554|3.341603|13.157425|3.783108|5.177100|3.339592|3.035000|2.635763|2.496177|2.645778|3.058181|22.684744|16.849595|0.050900|0.047506|0.047965|0.054358|0.066190|0.052884|0.057730|0.062147|0.214758|0.500000| |2.064002|2.465993|2.707784|3.355942|3.852676|5.477412|11.874494|5.587695|4.080196|5.869861|3.238954|2.632693|2.283617|3.764599|5.449373|6.410142|7.118395|0.221071|8.918064|5.662673|4.962546|5.639252|8.949533|17.769434|12.489257|7.415574|7.515629|4.121615|4.573435|2.990331|2.492847|2.259513|2.343925|2.730199|3.177651|29.767985|16.093649|0.054691|0.054314|0.055119|0.068587|0.099125|0.058485|0.058988|0.065475|0.124207|0.107716|0.500000| |1.703861|1.962519|2.160096|2.554738|2.720575|3.400645|7.222560|3.310671|2.710343|4.181099|2.354967|2.027622|1.798177|2.582928|3.981441|4.144261|3.820680|0.116263|4.512615|3.698053|3.750624|4.706804|6.955747|6.645183|16.449374|17.568168|7.341817|2.904613|3.444786|2.398033|2.088581|1.971008|2.082673|2.382007|2.597946|22.351457|14.932622|0.045342|0.045054|0.046389|0.056786|0.077138|0.046907|0.047253|0.050880|0.085734|0.087401|0.223993|0.500000| |1.634305|1.859167|2.062517|2.401012|2.471247|2.954456|6.219154|2.789762|2.347707|3.733038|2.142795|1.884961|1.673109|2.212124|3.469901|3.417919|3.040951|0.087971|3.602741|3.186015|3.420393|4.427347|5.868190|4.880651|16.968358|17.647006|7.660204|2.387287|2.925900|2.038919|1.823325|1.728041|1.798887|2.000216|2.151718|17.659999|13.108658|0.043738|0.042888|0.044987|0.055169|0.073424|0.043642|0.044556|0.046826|0.075073|0.082503|0.145245|0.300093|0.500000| |1.919230|2.239990|2.537686|3.078536|3.196913|4.034020|9.183310|3.632981|2.909314|4.559516|2.657152|2.275386|1.968580|2.641183|4.037796|4.095025|3.877737|0.112437|4.602528|3.787708|3.851005|4.841895|7.133399|6.742452|16.455300|17.578065|7.520285|2.736092|3.266821|2.210400|1.939703|1.803887|1.863280|2.092986|2.314161|19.735008|13.316966|0.050894|0.049991|0.052621|0.066933|0.096387|0.050929|0.051906|0.054936|0.087545|0.089535|0.221804|0.298782|0.299330|0.500000| |1.612821|1.824973|1.952331|2.224611|2.375279|2.778476|5.326983|2.824320|2.466481|3.888775|2.156168|1.899646|1.727467|2.411462|3.818774|3.741941|3.163804|0.083672|4.205935|4.448833|6.068113|10.113199|7.990196|5.077219|15.942912|5.513783|35.670918|2.677428|3.442694|2.376729|2.166619|2.015219|2.026115|2.188586|2.387893|18.448688|14.468667|0.044306|0.042061|0.043690|0.051364|0.064715|0.044209|0.046861|0.049144|0.101297|0.151334|0.118713|0.128796|0.144528|0.131499|0.500000| |1.535973|1.694651|1.640734|1.765985|2.023132|2.198680|3.637809|2.635722|2.796476|4.404719|2.124942|1.915526|1.946898|3.527222|6.752835|5.146276|3.039072|0.078555|2.997966|3.329374|2.994905|2.548807|2.387277|2.547585|3.686280|1.898686|4.081773|4.835535|9.531701|8.916015|17.745508|8.902884|5.632083|4.900650|5.640382|28.865127|31.540393|0.042868|0.042076|0.039720|0.041800|0.046982|0.050558|0.051980|0.060164|0.106244|0.085043|0.065077|0.054422|0.048267|0.051488|0.058460|0.500000| |1.298203|1.415004|1.385569|1.484633|1.661606|1.804639|3.065015|2.084400|2.143201|3.431753|1.711658|1.563876|1.577723|2.551073|4.731143|3.775353|2.390926|0.064670|2.384532|2.538886|2.390207|2.151959|2.053006|2.146483|3.284950|1.716421|3.552586|3.433285|5.658723|5.658950|8.933322|17.754678|8.913750|5.629809|4.982380|24.411831|54.069451|0.036028|0.035731|0.033970|0.035781|0.040047|0.041688|0.042183|0.047760|0.075772|0.067301|0.056093|0.049778|0.044324|0.045917|0.051975|0.213596|0.500000| |1.375387|1.527822|1.534029|1.687081|1.895750|2.150987|3.760353|2.485253|2.414422|3.724203|1.882733|1.674534|1.629700|2.814170|4.851743|4.549742|3.034806|0.089398|2.941485|2.830647|2.589253|2.464505|2.535518|2.763341|4.100291|2.218952|3.939873|4.287382|5.755980|5.589718|4.901544|5.609441|8.919880|17.757162|8.834032|43.869721|53.883558|0.037347|0.037878|0.036247|0.039583|0.046318|0.043354|0.042584|0.048725|0.078803|0.067835|0.075359|0.067782|0.056406|0.058432|0.059361|0.106687|0.124046|0.500000| 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