Version2.4 2021-05-28T23:20:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 18-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c2c(cc(=O)[nH]c2sc1C(=O)[O-])CSc3nc4c(c5c(s4)CCCC5)c(=O)n3CC=C C13416044 RHF 6-31G(d) (6D,7F) Cc1c2c(cc(=O)[nH]c2sc1C(=O)[O-])CSc3nc4c(c5c(s4)CCCC5)c(=O)n3CC=C C01[X(C23H20N3O4S3)] 153 C1 547 C=CCn1c(SCc2cc(=O)[nH]c3c2c(C)c(s3)C(=O)[O-])nc2c(c1=O)c1CCCCc1s2 C=CCn1c(SCc2cc(=O)[nH]c3c2c(C)c(s3)C(=O)[O-])nc2c(c1=O)c1CCCCc1s2 Cc1c(sc2NC(=O)C=C(CSC3=Nc4sc5CCCCc5c4C(=O)N3CC=C)c12)C([O-])=O InChIKey=CXOFPBLFKWOKGY-UHFFFAOYSA-M InChI=1S/C23H21N3O4S3/c1-3-8-26-21(28)17-13-6-4-5-7-14(13)32-20(17)25-23(26)31-10-12-9-15(27)24-19-16(12)11(2)18(33-19)22(29)30/h3,9H,1,4-8,10H2,2H3,(H,24,27)(H,29,30)/p-1 InChI=1/C23H21N3O4S3/c1-3-8-26-21(28)17-13-6-4-5-7-14(13)32-20(17)25-23(26)31-10-12-9-15(27)24-19-16(12)11(2)18(33-19)22(29)30/h3,9H,1,4-8,10H2,2H3,(H,24,27)(H,29,30)/p-1/fC23H20N3O4S3/h24H/q-1 Cc1c2c(cc(=O)[nH]c2sc1C(=O)[O-])CSc3nc4c(c5c(s4)CCCC5)c(=O)n3CC=C C01[X(C23H20N3O4S3)] 153 C01 547 C=CCn1c(SCc2cc(=O)[nH]c3c2c(C)c(s3)C(=O)[O-])nc2c(c1=O)c1CCCCc1s2 C=CCN1[C]([N][C]2[C]([C]3=C(S2)CCCC3)C1=O)SC[C]1=[CH][C](=O)N[C]2[C]1[C](=C(S2)[C]([O])=O)C CC1=C(S[C]2NC(=O)C=C(CS[C]3[N][C]4SC5=C(CCCC5)[C]4C(=O)N3CC=C)[C]12)C([O])=O InChIKey=YNUUNLYTMCHKFC-UHFFFAOYSA-N InChI=1S/C23H20N3O4S3/c1-3-8-26-21(28)17-13-6-4-5-7-14(13)32-20(17)25-23(26)31-10-12-9-15(27)24-19-16(12)11(2)18(33-19)22(29)30/h3,9H,1,4-8,10H2,2H3,(H,24,27) InChI=1/C23H20N3O4S3/c1-3-8-26-21(28)17-13-6-4-5-7-14(13)32-20(17)25-23(26)31-10-12-9-15(27)24-19-16(12)11(2)18(33-19)22(29)30/h3,9H,1,4-8,10H2,2H3,(H,24,27)/f/h24H 3756.5592336847 -2538.0225143 1-A 23464.7884 130 417 547 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43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 8 7 1 6 16 6 6 8 8 6 16 6 7 6 6 6 6 16 6 6 6 6 6 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 31.97207 12.00000 12.00000 15.99491 15.99491 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9703.2175 37253.0975 39487.2524 0.99997 -0.00741 -0.00055 0.00737 0.99849 -0.05449 0.00095 0.05449 0.99851 1 0.00893 0.00233 0.00219 0.18599 0.04845 0.04570 14.46 20.50 41.41 57.92 65.27 82.25 90.38 106.22 120.82 131.79 147.16 164.52 179.40 192.08 232.78 243.05 265.26 286.86 319.62 324.30 374.64 384.63 406.10 429.96 437.11 451.01 463.19 483.27 494.45 512.69 535.66 556.11 562.95 565.61 582.51 635.27 671.76 680.78 722.55 730.64 743.14 768.35 820.46 852.61 870.84 874.52 887.42 921.51 958.43 966.68 979.19 983.74 994.29 1025.35 1064.39 1089.28 1108.38 1151.66 1193.81 1200.30 1244.61 1260.25 1263.58 1277.10 1279.02 1308.33 1311.31 1386.18 1409.17 1421.48 1440.98 1450.42 1467.45 1479.98 1493.97 1509.38 1540.44 1570.72 1598.62 1608.01 1654.92 1657.67 1683.58 1685.41 1693.02 1737.86 1747.91 1782.87 1801.71 1816.31 1823.82 1859.86 1897.37 1914.33 1951.71 1967.98 1977.72 1994.71 2023.55 2042.44 2053.51 2065.82 2068.87 2142.35 2157.10 2160.07 2168.20 2179.45 2200.13 2201.68 2240.72 2249.18 2266.41 2299.77 2302.87 2337.21 2338.01 2352.81 2357.50 2366.54 2369.47 2378.73 2397.77 2409.16 2434.65 2488.47 2525.57 2574.98 2578.14 2704.65 2762.83 2764.99 2771.03 4579.74 4587.17 4596.67 4599.67 4609.03 4641.61 4657.11 4657.41 4666.18 4717.61 4749.35 4772.75 4794.59 4818.46 4826.34 4845.36 4883.27 4902.96 4910.64 5545.67 0.429558 0.457634 0.458578 0.367078 -2537.592956 -2537.564880 -2537.563936 -2537.655436 3.068925D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE Cc1c2c(cc(=O)[nH]c2sc1C(=O)[O-])CSc3nc4c(c5c(s4)CCCC5)c(=O)n3CC=C C13416044 RHF 6-31G(d) (6D,10F) C1 498.061597 |X|Y|Z| 133.793725 58.229917 46.614710 71.345782 24 6 7 16 18 3 3 |36.858105| |12.628517|36.858105| |7.203823|12.969907|36.858105| |5.714885|7.124867|13.182335|36.858105| |4.078060|4.948646|7.851913|14.084162|36.858105| |3.483373|4.407708|6.625242|7.722649|13.129678|36.858105| |2.853829|3.448379|4.664750|5.313323|8.046390|15.749202|73.516695| |3.800484|5.229385|7.937544|6.938027|8.058782|13.878411|15.069424|53.358707| |3.266634|4.338696|5.783151|5.089483|5.833762|9.445754|13.936006|25.999105|0.500000| |5.036054|8.144675|13.903453|7.980203|6.986936|7.883160|9.657189|19.023537|0.257636|36.858105| |4.704701|7.348968|7.349377|4.838669|4.288573|4.749515|6.822787|9.537656|0.184445|11.091114|388.023441| |7.612684|14.149275|8.142530|5.072762|4.027740|3.941684|5.675765|6.794452|0.122922|7.713314|77.027048|36.858105| |5.899757|7.158586|4.925075|3.624399|3.037360|3.003621|4.547384|4.943393|0.094581|4.832801|48.981264|12.336013|36.858105| |4.318727|5.261342|4.153943|3.161070|2.769209|2.843593|4.395082|4.750309|0.094640|4.432146|49.191559|8.247402|15.488868|73.516695| |6.364400|6.274929|4.281813|3.338494|2.773321|2.662088|4.073904|4.193533|0.079654|3.942360|34.775625|8.047369|15.532716|15.161275|73.516695| |5.886737|5.807626|7.323519|12.572796|7.794185|4.986022|7.039141|6.088756|0.100691|5.003446|26.092673|4.156806|3.213104|4.916553|5.565535|36.858105| |4.965645|4.715823|5.356579|7.029724|5.568592|4.075212|6.077348|5.079391|0.087489|4.081146|22.851458|3.621658|2.938022|4.544151|5.170456|10.423189|388.023441| |4.215993|3.662350|3.819876|4.618594|3.911884|3.052278|4.770707|3.849101|0.068654|3.057623|18.265893|2.936433|2.524897|3.922125|4.603613|6.864528|76.698128|36.858105| |4.112696|3.505231|3.631403|4.406960|3.751136|2.923745|4.595866|3.674554|0.065727|2.911020|17.468239|2.814615|2.437402|3.786418|4.472569|6.767850|51.459149|14.851827|53.358707| |3.375360|2.878623|2.908717|3.363775|2.976573|2.428484|3.908313|3.085912|0.056307|2.421469|15.013891|2.401751|2.149115|3.375391|3.990766|4.590289|34.899525|8.515326|19.153995|36.858105| |2.941804|2.538869|2.539297|2.859832|2.578379|2.161535|3.521678|2.769922|0.051141|2.162079|13.661978|2.169763|1.977812|3.133479|3.687145|3.675758|30.199007|7.003587|10.717451|14.005508|36.858105| |2.498567|2.178373|2.163545|2.390695|2.192884|1.880928|3.103640|2.424276|0.045274|1.879950|12.080892|1.902616|1.765484|2.824377|3.302520|2.946943|22.906829|4.591308|7.100499|8.117474|13.148535|36.858105| |2.468393|2.152721|2.140366|2.367701|2.176494|1.867322|3.085178|2.403734|0.044910|1.861501|11.958078|1.881017|1.745613|2.794508|3.264124|2.915418|21.312846|4.088107|6.798846|7.675562|8.245763|14.187006|36.858105| |2.939345|2.537199|2.548353|2.886991|2.611005|2.182101|3.558751|2.784964|0.051378|2.168515|13.653845|2.164089|1.967602|3.118472|3.661636|3.719956|25.395555|4.933154|9.579593|11.008521|7.425912|7.365981|10.860854|388.023441| |2.120674|1.875459|1.858979|2.025328|1.887052|1.650971|2.755340|2.136756|0.040310|1.645155|10.709481|1.668937|1.569267|2.536472|2.933651|2.409193|17.278441|3.092785|4.927188|4.812170|5.058299|7.519860|12.661372|47.525644|36.858105| |1.885199|1.687402|1.675194|1.813814|1.707060|1.510686|2.540101|1.958246|0.037172|1.499334|9.823793|1.518016|1.436522|2.338929|2.678852|2.119350|15.629273|2.751988|4.165396|3.906706|4.449974|6.683726|7.659734|32.704822|12.426510|36.858105| |1.944283|1.726482|1.697932|1.823591|1.702232|1.507962|2.524445|1.967584|0.037340|1.516150|9.991138|1.554887|1.479236|2.402232|2.774783|2.130320|16.191300|2.885364|4.223876|3.955949|4.897334|7.597230|6.762233|29.722192|7.543689|12.450371|36.858105| |2.156310|1.907330|1.886572|2.049842|1.904090|1.666619|2.776236|2.162433|0.040783|1.668494|10.877103|1.697915|1.597649|2.580533|2.988998|2.438655|19.215256|3.593645|5.160781|5.028778|7.234726|12.621723|7.611445|33.488347|6.284298|7.517963|12.433383|36.858105| |2.965119|2.592503|2.599345|2.910741|2.628322|2.214383|3.603994|2.846076|0.052572|2.221635|14.045615|2.223164|2.022680|3.209842|3.753919|3.669482|33.684223|7.850898|9.144094|7.940008|13.211743|7.302921|5.139370|34.465536|3.732787|3.540029|4.048902|5.881276|36.858105| |2.585433|2.298246|2.293447|2.516963|2.311861|1.995049|3.284193|2.582007|0.048228|2.002557|12.864703|2.015199|1.861568|2.984767|3.454503|3.032314|27.409720|5.426649|6.423510|5.390233|8.069267|6.214278|4.378962|27.502396|3.412445|3.439355|4.126485|6.120044|15.820284|73.516695| |3.508130|3.080524|3.135097|3.586314|3.167775|2.602418|4.162553|3.328638|0.060621|2.618907|16.192721|2.577001|2.286873|3.596437|4.202630|4.677212|50.416883|13.907530|11.065332|7.197127|7.981636|5.028289|4.087074|30.968870|3.101354|2.876972|3.148948|4.125347|13.557517|14.971533|53.358707| |3.259685|2.968544|3.022930|3.354937|3.021779|2.558644|4.119480|3.309770|0.060828|2.591106|16.226368|2.544666|2.273726|3.612039|4.141714|4.025929|45.196988|7.624621|7.019692|4.619808|5.107894|3.784786|3.154795|23.156104|2.544005|2.437674|2.692426|3.408683|7.821328|12.749747|17.557197|36.858105| |2.713715|2.580101|2.716508|3.064768|2.910686|2.505181|4.135164|3.173360|0.058913|2.403743|14.942097|2.256555|2.014264|3.262824|3.606727|3.535903|37.201019|5.661844|5.759609|3.877588|4.258256|3.350256|2.836704|20.558016|2.344964|2.291002|2.489538|3.112118|5.956699|10.619140|10.463924|12.666067|36.858105| |2.608426|2.573121|2.772598|3.123771|3.058613|2.684007|4.476672|3.376537|0.062991|2.509963|15.485683|2.278059|2.016897|3.303000|3.551535|3.423907|35.252105|4.617555|4.891298|3.213982|3.363345|2.751831|2.416989|17.846108|2.046655|1.994608|2.129785|2.569067|4.273902|7.515099|7.308436|7.641471|14.457058|36.858105| |17.543046|8.823718|6.448624|5.743802|4.101683|3.406281|5.000440|4.884949|0.085621|4.547725|29.035107|5.871709|4.751676|6.548851|9.074811|6.540492|44.642680|5.254928|6.595025|3.857152|3.378821|2.779251|2.684119|22.593038|2.258241|2.014893|2.104024|2.380669|3.497194|5.335952|5.867310|3.988538|3.178870|3.004979|0.500000| |17.678027|9.012880|5.451313|4.368074|3.353863|2.991689|4.469695|4.504379|0.081577|4.287213|31.442222|7.399758|6.965509|8.541909|15.751017|4.424689|28.462074|3.576401|4.753617|3.005366|2.693889|2.338984|2.307974|19.015900|2.013813|1.804114|1.873174|2.054034|2.720803|4.305665|4.255981|2.962988|2.475282|2.377104|0.299996|0.500000| |17.506753|8.843306|6.368145|5.588469|4.038532|3.384614|4.976422|4.877183|0.085731|4.549031|29.335713|5.974925|4.858493|6.669398|9.299871|6.169898|33.347529|4.240724|6.030001|3.636798|3.063199|2.622526|2.653701|23.264596|2.277264|1.987193|2.022155|2.224979|2.972452|4.549183|4.678881|3.068845|2.584602|2.457876|0.300994|0.301163|0.500000| |3.525146|3.990761|5.580745|8.986812|17.746413|8.887961|12.958427|7.810106|0.128021|5.014160|24.561875|3.315234|2.616453|4.269868|4.336714|7.240314|39.020822|4.040250|5.337529|3.117416|2.688831|2.284300|2.271119|19.449205|1.963012|1.776402|1.758142|1.974749|2.724534|4.244610|4.441495|3.067836|3.037361|3.191413|0.100733|0.081980|0.099002|0.500000| |7.442723|6.338579|6.824052|8.768358|5.750239|4.145731|5.989828|5.379826|0.091154|4.622410|25.748123|4.386623|3.445585|5.142304|6.145122|17.745158|56.521822|6.619997|9.762644|4.914781|3.828241|3.087925|3.101797|28.903042|2.552453|2.208851|2.222481|2.523747|3.698583|5.393962|6.212195|3.820569|3.241847|3.060266|0.226071|0.147480|0.242757|0.146780|0.500000| |4.533810|4.478987|5.536664|8.883613|7.424200|4.757814|7.040201|5.498907|0.093031|4.225313|22.544939|3.443668|2.760051|4.321316|4.791181|17.677386|56.629796|6.452558|9.586227|4.822570|3.754261|3.039624|3.063551|28.618594|2.528043|2.205795|2.177335|2.486742|3.625004|5.307221|6.056072|3.732167|3.418747|3.298150|0.135247|0.100496|0.136737|0.226274|0.302854|0.500000| |2.138217|1.873753|1.832683|1.969018|1.820307|1.601593|2.664126|2.092632|0.039547|1.622593|10.669984|1.675460|1.590381|2.566312|2.996437|2.322992|16.454530|2.891450|4.583999|4.324929|4.428877|6.058496|8.921353|42.273323|17.504392|8.811262|6.577082|5.282027|3.382141|5.524555|3.914898|2.390634|2.175376|1.913739|0.062714|0.057004|0.064113|0.052046|0.069373|0.066857|0.500000| |2.032075|1.819879|1.822357|1.997745|1.881448|1.648972|2.767271|2.121549|0.040080|1.621239|10.507872|1.622380|1.519161|2.465982|2.820224|2.361520|16.577989|2.900186|4.660448|4.377662|4.338589|5.751824|8.895826|45.330164|17.534607|8.807784|5.509076|4.851933|3.301669|5.346069|3.867563|2.353118|2.206161|1.953256|0.059497|0.053352|0.060976|0.054746|0.069015|0.069923|0.303753|0.500000| |1.739571|1.564858|1.548513|1.662138|1.569957|1.402448|2.366493|1.826034|0.034826|1.396423|9.220157|1.420081|1.353574|2.213913|2.525498|1.914460|13.966854|2.393602|3.592513|3.244588|3.575186|4.893673|5.572951|27.201394|8.837034|17.537592|8.800002|5.479651|2.961640|5.169360|3.377353|2.148735|2.029584|1.792331|0.051149|0.046589|0.050925|0.045207|0.055488|0.055172|0.219612|0.206830|0.500000| |1.812079|1.641392|1.648406|1.800271|1.713010|1.516323|2.564709|1.950873|0.037064|1.481525|9.647099|1.476696|1.389260|2.270470|2.571467|2.098377|15.558674|2.725806|4.093141|3.787853|4.314433|6.168298|6.693661|30.843368|8.851643|17.517435|8.857345|6.920543|3.503846|6.098144|3.890183|2.435330|2.343301|2.044022|0.053849|0.047880|0.052861|0.049956|0.059894|0.061279|0.174109|0.219953|0.302866|0.500000| |1.998999|1.755994|1.705142|1.810978|1.675449|1.487976|2.479971|1.957498|0.037163|1.519832|10.099030|1.585686|1.521119|2.463097|2.877434|2.109237|15.900685|2.809599|4.119972|3.809107|4.575466|6.621789|6.209755|28.895173|6.952437|8.870873|17.510206|8.847265|3.816727|6.834624|4.133051|2.609661|2.363739|2.034381|0.059899|0.054006|0.057854|0.047639|0.061921|0.059238|0.196684|0.140193|0.211084|0.173873|0.500000| |1.770999|1.589341|1.565968|1.673789|1.574539|1.407529|2.369433|1.839206|0.035074|1.411003|9.344436|1.443726|1.379698|2.254402|2.580606|1.927171|14.729145|2.559659|3.663191|3.297060|4.013950|5.548093|4.937590|24.167501|5.492841|8.814541|17.537599|8.839352|3.548330|6.690667|3.836290|2.490248|2.346656|2.024280|0.053056|0.047625|0.050753|0.045159|0.055368|0.054587|0.138034|0.123276|0.214708|0.210773|0.303228|0.500000| |2.021080|1.817760|1.820990|1.992965|1.877037|1.647962|2.765528|2.123210|0.040136|1.622436|10.526909|1.623331|1.520680|2.470870|2.820305|2.352062|18.738091|3.446131|4.840962|4.536515|6.324921|8.946041|6.107003|29.635312|5.260485|6.531380|8.800067|17.519619|5.625526|10.983499|5.453056|3.396739|3.244500|2.672099|0.061895|0.053242|0.057583|0.054547|0.066371|0.067210|0.120695|0.122134|0.137308|0.194529|0.174024|0.219557|0.500000| |2.205006|1.939040|1.898459|2.039728|1.881413|1.653510|2.744769|2.162437|0.040820|1.678773|11.026297|1.731865|1.640034|2.644454|3.084904|2.410519|19.411129|3.602667|4.971219|4.634611|6.701959|8.924038|5.807348|29.109817|4.860909|5.500010|8.799001|17.598515|6.242831|12.697515|5.862934|3.664619|3.260405|2.660711|0.068216|0.058833|0.062399|0.053706|0.069455|0.067036|0.122843|0.108267|0.123092|0.139793|0.219595|0.206333|0.305751|0.500000| |3.726518|3.423883|3.470919|3.787690|3.330010|2.815791|4.456165|3.693453|0.067349|2.940087|18.338697|2.905718|2.561236|4.035026|4.638875|4.442715|53.774785|7.254634|6.669943|4.154763|4.292292|3.280624|2.841675|21.510809|2.328403|2.205353|2.403806|2.940239|5.788858|9.286855|12.398796|17.672298|8.878578|7.230595|0.130422|0.093208|0.094213|0.091452|0.116009|0.109089|0.061655|0.060336|0.054671|0.060789|0.065653|0.061852|0.080307|0.087195|0.500000| |3.016453|2.711211|2.687628|2.891802|2.609411|2.260354|3.665791|2.969753|0.055201|2.335773|15.025448|2.371488|2.172429|3.462192|4.008843|3.389197|34.345255|5.829878|5.969736|4.204859|4.914740|3.802640|3.103523|21.839449|2.534811|2.474115|2.811705|3.581390|7.652945|14.705698|12.623141|17.669973|8.948980|6.001426|0.101185|0.078333|0.078844|0.072951|0.092223|0.087608|0.066670|0.064242|0.060743|0.068029|0.076337|0.072868|0.098257|0.111571|0.303358|0.500000| |2.430027|2.297816|2.408211|2.712830|2.606808|2.262116|3.782264|2.857029|0.053438|2.149148|13.471493|2.026900|1.829040|2.978249|3.288778|3.137610|30.578335|4.995171|5.430542|3.870578|4.450743|3.588877|2.976725|20.837118|2.467194|2.458150|2.687304|3.422885|6.252000|12.088882|9.284940|8.684891|17.698372|9.148183|0.077723|0.062104|0.065360|0.076454|0.081091|0.086560|0.062726|0.064337|0.060068|0.070823|0.069570|0.070928|0.102561|0.098968|0.171979|0.208587|0.500000| |2.833055|2.853069|3.101684|3.455530|3.366221|2.973782|4.897432|3.775789|0.070121|2.817753|17.272704|2.526349|2.210942|3.618436|3.854924|3.663636|38.636767|4.522127|4.769222|3.047533|3.098113|2.541944|2.270772|17.085992|1.932418|1.863835|1.980961|2.352382|3.825264|6.564354|6.722221|6.923069|9.079323|17.701328|0.091043|0.071383|0.072737|0.095290|0.089859|0.095137|0.050723|0.051352|0.046832|0.052593|0.053181|0.052146|0.066813|0.067795|0.216389|0.152041|0.173351|0.500000| 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