Version2.1 2020-12-27T10:22:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(c(c1)C)NC(=O)CSc2[nH]c(=O)c3c(n2)n(c(=S)s3)c4cccc(c4)OC)C C16840427 RHF 6-31G(d) (6D,7F) Cc1cc(c(c(c1)C)NC(=O)CSc2[nH]c(=O)c3c(n2)n(c(=S)s3)c4cccc(c4)OC)C C01[X(C23H22N4O3S3)] 159 C1 551 COc1cccc(c1)n1c(=S)sc2c1nc(SCC(=O)Nc1c(C)cc(cc1C)C)[nH]c2=O COc1cccc(c1)n1c(=S)sc2c1nc(SCC(=O)Nc1c(C)cc(cc1C)C)[nH]c2=O COc1cccc(c1)N2C(=S)SC3=C2N=C(NC3=O)SCC(=O)Nc4c(C)cc(C)cc4C InChIKey=LEAUTSFJZVCBTI-UHFFFAOYSA-N InChI=1S/C23H22N4O3S3/c1-12-8-13(2)18(14(3)9-12)24-17(28)11-32-22-25-20-19(21(29)26-22)33-23(31)27(20)15-6-5-7-16(10-15)30-4/h5-10H,11H2,1-4H3,(H,24,28)(H,25,26,29) InChI=1/C23H22N4O3S3/c1-12-8-13(2)18(14(3)9-12)24-17(28)11-32-22-25-20-19(21(29)26-22)33-23(31)27(20)15-6-5-7-16(10-15)30-4/h5-10H,11H2,1-4H3,(H,24,28)(H,25,26,29)/f/h24,26H Cc1cc(c(c(c1)C)NC(=O)CSc2[nH]c(=O)c3c(n2)n(c(=S)s3)c4cccc(c4)OC)C C01[X(C23H22N4O3S3)] 159 C01 551 COc1cccc(c1)n1c(=S)sc2c1nc(SCC(=O)Nc1c(C)cc(cc1C)C)[nH]c2=O CO[C]1[CH][CH][CH][C]([CH]1)[N@]1[C](S)S[C]2[C]1[N][C](SCC(=O)N[C]1[C]([CH][C]([CH][C]1C)C)C)NC2=O CO[C]1[CH][CH][CH][C]([CH]1)N2[C](S)S[C]3[C]2[N][C](NC3=O)SCC(=O)N[C]4[C](C)[CH][C](C)[CH][C]4C InChIKey=XQIGLSSRPWJXQF-UHFFFAOYSA-N InChI=1S/C23H23N4O3S3/c1-12-8-13(2)18(14(3)9-12)24-17(28)11-32-22-25-20-19(21(29)26-22)33-23(31)27(20)15-6-5-7-16(10-15)30-4/h5-10,31H,11H2,1-4H3,(H,24,28)(H,25,26,29) InChI=1/C23H23N4O3S3/c1-12-8-13(2)18(14(3)9-12)24-17(28)11-32-22-25-20-19(21(29)26-22)33-23(31)27(20)15-6-5-7-16(10-15)30-4/h5-10,31H,11H2,1-4H3,(H,24,28)(H,25,26,29)/f/h24,26H 3755.3429564983 -2518.7407229 1-A 23032.2363 130 421 551 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99706 -91.99426 -91.89590 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2327.76 2340.72 2347.32 2351.32 2354.13 2354.36 2357.49 2370.19 2375.37 2388.58 2398.40 2402.75 2437.20 2502.63 2567.53 2571.45 2578.52 2606.47 2613.28 2828.47 2850.94 4608.14 4609.27 4618.01 4625.20 4687.10 4691.67 4710.73 4711.05 4711.68 4725.25 4734.92 4735.78 4788.66 4796.96 4827.68 4830.17 4855.12 4892.23 4901.81 4904.71 5509.14 5536.73 0.451076 0.481737 0.482681 0.380816 -2518.289647 -2518.258986 -2518.258041 -2518.359907 3.416602D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE Cc1cc(c(c(c1)C)NC(=O)CSc2[nH]c(=O)c3c(n2)n(c(=S)s3)c4cccc(c4)OC)C C16840427 RHF 6-31G(d) (6D,10F) C1 498.085406 |X|Y|Z| 130.384014 70.165537 33.300803 67.287486 25 6 7 16 19 4 2 |36.858105| |12.608682|36.858105| |7.559024|13.736021|36.858105| |5.002789|7.856152|13.725550|36.858105| |4.439402|6.851469|7.980269|13.683913|36.858105| |5.005964|7.867818|6.869056|7.850688|13.680691|36.858105| |7.558262|13.733035|7.994292|6.854559|7.969675|13.733212|36.858105| 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|1.802105|2.064053|2.152912|2.464743|2.755709|2.584589|2.231228|2.748262|4.428167|3.028741|4.533189|3.533803|20.132724|3.116853|3.586658|0.065162|2.555994|3.934985|3.007097|3.762984|5.277844|6.181666|3.752073|26.295232|20.263855|6.911575|7.898247|13.702533|36.858105| |1.767916|2.025900|2.083979|2.379883|2.720119|2.605024|2.228317|2.877551|4.411309|3.088590|4.630913|3.688465|21.295092|3.374431|3.868395|0.069639|2.768380|4.225737|3.301814|4.196803|5.820778|7.004352|4.159542|28.450154|22.121767|7.970502|6.832066|7.940715|13.747674|36.858105| |1.676249|1.918815|1.986970|2.279839|2.593480|2.457116|2.099438|2.707789|4.272593|3.149577|4.766404|3.965643|23.976261|4.100622|4.666076|0.081525|3.405513|5.057392|4.291176|5.811719|7.571231|10.700063|5.733274|35.856794|28.347538|13.866119|7.902664|6.895980|7.928217|13.676540|36.858105| |1.784929|2.033534|2.047301|2.300607|2.661873|2.643342|2.273940|3.020234|4.198648|2.896702|4.399556|3.316734|19.381342|2.967854|3.470179|0.063624|2.474843|3.846741|2.862005|3.475058|4.864689|5.470647|3.434775|23.936808|19.314897|5.317668|4.610656|5.199676|7.870185|14.149040|8.220139|73.516695| |1.818618|2.052143|2.042694|2.256203|2.585135|2.614284|2.293096|2.961011|3.929046|2.630517|4.039317|2.873723|16.822004|2.491459|2.958483|0.055185|2.105081|3.329380|2.378421|2.801222|3.944414|4.303451|2.797636|20.047922|16.234519|4.000346|3.785419|4.509362|6.713514|8.014626|5.268230|24.178826|36.858105| |3.786606|5.009721|7.577685|12.617619|7.526845|4.992425|4.441722|3.766588|8.972276|5.736499|9.967506|4.283910|24.535634|2.786391|3.266501|0.065872|2.078499|3.345883|2.064756|2.315201|3.722124|2.956446|1.887123|12.093620|12.647942|2.326528|2.448695|2.529922|2.472280|2.345292|2.279683|3.923822|2.138775|36.858105| |17.529661|8.851696|6.275611|4.444458|3.989030|4.441213|6.267500|3.486363|4.200057|2.649150|4.685231|2.227680|13.718384|1.692791|2.083397|0.042176|1.390946|2.303102|1.396071|1.523092|2.306173|2.019983|1.342222|8.983869|8.993455|1.594855|1.629495|1.732035|1.805014|1.756063|1.648854|3.159207|1.833685|3.494130|0.500000| |17.572962|8.836553|5.646590|4.187238|3.970078|4.704015|7.103604|3.771573|4.178605|2.711776|4.933112|2.252330|14.124670|1.720044|2.127872|0.043416|1.412882|2.347320|1.404403|1.522990|2.313357|1.999644|1.329636|8.839754|8.995599|1.561506|1.570495|1.645480|1.718994|1.705272|1.621979|3.090388|1.770965|3.247349|0.302067|0.500000| |17.574231|8.837260|7.099064|4.699866|3.971122|4.192601|5.649056|3.249562|4.177075|2.735430|5.038345|2.258034|14.245607|1.725034|2.137146|0.043729|1.415964|2.355044|1.402805|1.518557|2.309954|1.987390|1.321558|8.768010|8.967496|1.547323|1.576021|1.647480|1.691390|1.654577|1.581822|2.945249|1.677242|3.770756|0.302078|0.301617|0.500000| |7.026450|8.937755|17.701661|8.954055|5.668375|4.948744|5.671250|3.553888|5.679124|3.606162|6.577434|2.857345|17.433022|2.064663|2.509720|0.051103|1.640016|2.696201|1.627706|1.785216|2.766173|2.321069|1.521025|9.980843|10.258099|1.819209|1.884514|1.972790|1.988572|1.910742|1.829607|3.317773|1.865263|7.073032|0.168867|0.143565|0.213707|0.500000| |7.021142|8.932125|5.670192|4.941159|5.662576|8.949205|17.700988|7.062566|5.689826|3.483674|6.070771|2.831319|16.930033|2.045381|2.475566|0.049965|1.629348|2.669956|1.634262|1.803158|2.781188|2.369206|1.551363|10.241689|10.362532|1.876285|1.860962|1.962877|2.101810|2.120324|1.993587|3.911790|2.240502|3.550749|0.168361|0.213907|0.143612|0.124515|0.500000| |3.335399|4.289625|3.986181|4.589490|6.725899|8.840747|5.875640|17.560961|9.159019|5.951478|9.571988|4.740188|26.401510|3.047253|3.526755|0.070349|2.241073|3.575396|2.243937|2.542653|4.116406|3.245630|2.053005|13.076534|13.667425|2.563487|2.426617|2.484144|2.697170|2.882946|2.797232|5.334975|2.845701|3.636032|0.084307|0.092997|0.082204|0.090713|0.152553|0.500000| |3.834554|4.778237|3.993163|4.165544|5.572969|8.870802|7.323740|17.593329|6.594729|4.066718|6.723273|3.413638|19.795819|2.407700|2.864053|0.057136|1.875028|3.034980|1.896788|2.122961|3.311236|2.786432|1.800106|11.773294|11.912135|2.223631|2.140295|2.245736|2.475727|2.601079|2.442477|4.948712|2.783759|3.212783|0.098605|0.110819|0.089995|0.090822|0.227256|0.301802|0.500000| |3.345534|4.287549|3.964836|4.544979|6.628897|8.802223|5.899424|17.531698|9.025475|5.032121|7.497642|4.338157|22.933564|2.821211|3.244173|0.063372|2.113143|3.355580|2.181672|2.517384|4.007272|3.335531|2.102218|13.654772|13.572840|2.748287|2.647477|2.828222|3.196072|3.366344|3.075365|6.388244|3.552322|3.596860|0.088696|0.091103|0.080632|0.090251|0.154030|0.302236|0.302354|0.500000| |3.059024|4.016623|4.423750|6.149592|9.124218|6.685932|4.608709|6.346077|26.029602|9.431700|10.867468|7.698723|31.931788|3.742777|4.042785|0.077626|2.548005|3.940742|2.644954|3.174625|5.404429|4.111445|2.483992|15.642058|15.862868|3.448780|3.480227|3.689106|3.883353|3.829616|3.599843|6.414306|3.366000|5.470483|0.080916|0.078700|0.077771|0.102347|0.107731|0.170246|0.130445|0.200757|0.500000| |2.300433|2.808921|2.992583|3.743076|4.702485|4.105254|3.164039|4.522973|9.651508|8.835599|10.940499|17.625475|56.404894|6.642682|6.235477|0.114211|3.674048|5.386394|3.809563|4.852679|9.689732|5.724321|3.250544|19.067215|21.010733|4.533346|4.078304|3.837653|3.929645|4.324376|4.694936|6.999728|3.299359|3.670789|0.060438|0.061352|0.060098|0.073375|0.079439|0.144312|0.101950|0.135641|0.212885|0.500000| |2.287085|2.790269|3.131457|4.051741|4.671130|3.738590|2.982191|3.697973|9.627565|8.847022|10.997318|17.626218|56.380876|6.611889|6.206374|0.113708|3.658268|5.365720|3.794116|4.834610|9.658447|5.710918|3.242641|19.036157|20.943581|4.536422|4.550611|4.226834|3.946682|3.935131|4.200375|6.021068|2.943066|4.419692|0.060443|0.059673|0.060764|0.078523|0.073262|0.110142|0.085075|0.108829|0.208173|0.303248|0.500000| |1.583746|1.799692|1.937971|2.238049|2.388825|2.148213|1.880315|2.190578|3.884707|2.917475|4.521433|3.619074|23.052554|3.978102|4.679184|0.082001|3.483490|5.217213|4.378902|5.616774|7.035366|9.775789|5.749713|35.843563|29.528558|8.905662|17.748134|8.889283|5.618945|4.933252|5.639004|6.507320|3.128953|2.403306|0.043422|0.041802|0.042386|0.050978|0.048616|0.062002|0.054754|0.066312|0.087865|0.101909|0.119858|0.500000| |1.729637|1.966672|2.109046|2.418251|2.575982|2.333207|2.054041|2.356319|4.083558|2.838835|4.328592|3.271276|19.253695|2.974553|3.481812|0.063634|2.496212|3.875312|2.909317|3.546496|4.915581|5.684969|3.569161|25.116491|19.773239|5.682465|8.956585|17.723819|8.939020|5.656355|4.964475|7.454662|3.907930|2.550068|0.048254|0.045263|0.045800|0.055304|0.053060|0.064262|0.059007|0.073224|0.096116|0.093537|0.107102|0.214239|0.500000| |1.850458|2.108446|2.184387|2.469902|2.742952|2.604217|2.275561|2.748861|4.278037|2.843344|4.289386|3.174322|18.095875|2.709269|3.162066|0.058387|2.244156|3.509095|2.575335|3.117000|4.412350|4.923074|3.109760|22.244973|17.476268|4.975767|5.646444|8.937747|17.762174|8.876590|5.630791|12.481223|7.425325|2.448940|0.052018|0.048915|0.048006|0.056094|0.059780|0.073278|0.069445|0.089493|0.104282|0.096633|0.097203|0.124063|0.217045|0.500000| |1.628539|1.855904|1.902172|2.164383|2.476031|2.386791|2.045367|2.681979|4.035434|3.024018|4.652302|3.773675|23.765963|4.099606|4.775977|0.083586|3.525336|5.257481|4.414468|5.729785|7.297227|9.786258|5.626408|34.549792|29.252537|8.913734|5.625875|4.966850|5.652129|8.927995|17.753299|13.472472|4.874661|2.139929|0.044308|0.044131|0.042671|0.048582|0.054447|0.078189|0.067899|0.083821|0.092461|0.126416|0.106003|0.123993|0.107770|0.124020|0.500000| |1.782766|1.993916|1.955574|2.131620|2.446727|2.532932|2.246309|2.925274|3.649807|2.459112|3.831641|2.643750|15.786656|2.317441|2.787845|0.052435|1.986799|3.171564|2.216796|2.560200|3.594881|3.858978|2.555428|18.319396|15.188800|3.425632|3.181564|3.616215|4.898724|5.886222|4.428666|17.000834|17.651900|1.996958|0.049904|0.048704|0.045538|0.049570|0.061935|0.078180|0.078202|0.096711|0.085085|0.084316|0.073648|0.075003|0.088944|0.145411|0.121567|0.500000| |2.004856|2.284419|2.271599|2.518874|2.910708|2.949478|2.567910|3.323174|4.398172|2.847513|4.321091|3.042913|17.296253|2.494942|2.931741|0.054991|2.053870|3.246018|2.290230|2.706149|3.913621|4.061332|2.604831|18.311180|15.352907|3.762764|3.700878|4.543387|6.694698|6.962266|4.707454|16.424649|17.555368|2.360322|0.056447|0.053877|0.050967|0.057188|0.069268|0.086409|0.085909|0.113892|0.107011|0.096370|0.087019|0.085817|0.112524|0.225899|0.118391|0.300128|0.500000| |1.692394|1.888740|1.891681|2.074135|2.324886|2.326437|2.074754|2.565631|3.498270|2.362576|3.668778|2.579481|15.407112|2.305980|2.774620|0.051788|2.001046|3.185615|2.274095|2.648316|3.647017|4.146706|2.763465|20.534443|15.887069|3.850505|3.768495|4.598750|6.734431|7.111836|4.833284|16.443927|17.568600|1.994574|0.047652|0.045658|0.043644|0.048520|0.056264|0.068556|0.067407|0.083399|0.082153|0.080331|0.074471|0.087248|0.113235|0.220135|0.121634|0.299851|0.298858|0.500000| |3.380103|4.335597|6.000107|8.867923|6.576891|4.541958|3.984497|3.588326|8.679082|6.459588|12.368477|4.686599|28.058291|3.045886|3.575260|0.073028|2.234173|3.597115|2.181050|2.427767|3.950478|3.036154|1.934914|12.240720|13.160255|2.343291|2.436862|2.455585|2.377366|2.289547|2.274399|3.814639|2.046588|17.571577|0.085302|0.083028|0.094743|0.157539|0.090672|0.100413|0.085131|0.093939|0.141822|0.107113|0.131210|0.067001|0.068010|0.064358|0.059775|0.053275|0.061864|0.052979|0.500000| |3.311719|4.254811|5.808169|8.833484|6.789134|4.599557|3.969445|3.651431|9.372635|5.785647|9.167725|4.630601|25.317470|2.956344|3.411096|0.067686|2.180245|3.475207|2.199927|2.505777|4.046582|3.229787|2.040729|13.072954|13.475582|2.583974|2.779298|2.905903|2.799368|2.598184|2.505733|4.267522|2.320579|17.557547|0.087675|0.080105|0.089944|0.150186|0.090348|0.097441|0.085886|0.101117|0.171989|0.109704|0.141377|0.075784|0.082228|0.076963|0.064243|0.059302|0.071622|0.060292|0.301955|0.500000| |3.835649|4.776816|7.316786|8.876624|5.575887|4.168156|3.991242|3.215123|6.565461|4.341121|7.766458|3.467052|20.887043|2.443396|2.928419|0.059353|1.891450|3.079067|1.876719|2.076522|3.266039|2.673550|1.731467|11.215309|11.661563|2.092720|2.216572|2.296735|2.234931|2.107129|2.044000|3.539043|1.949437|17.589097|0.099511|0.089697|0.110281|0.226923|0.090784|0.085589|0.078781|0.085403|0.117646|0.084515|0.099940|0.060990|0.065140|0.062029|0.053396|0.050772|0.059495|0.051040|0.301496|0.301711|0.500000| 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