Version2.0 2020-07-30T17:31:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCS(=O)(=O)Nc1ccc(cc1)Sc2ccc(cn2)C(=O)NC[C@H]3CCCO3 C33138275 RHF 6-31G(d) (6D,7F) CCS(=O)(=O)Nc1ccc(cc1)Sc2ccc(cn2)C(=O)NC[C@H]3CCCO3 C01[X(C19H23N3O4S2)] 147 C1 474 CCS(=O)(=O)Nc1ccc(cc1)Sc1ccc(cn1)C(=O)NC[C@H]1CCCO1 CCS(=O)(=O)Nc1ccc(cc1)Sc1ccc(cn1)C(=O)NC[C@H]1CCCO1 CC[S](=O)(=O)Nc1ccc(Sc2ccc(cn2)C(=O)NC[C@H]3CCCO3)cc1 InChIKey=DWQGAZMXSXSYKC-MRXNPFEDSA-N InChI=1S/C19H23N3O4S2/c1-2-28(24,25)22-15-6-8-17(9-7-15)27-18-10-5-14(12-20-18)19(23)21-13-16-4-3-11-26-16/h5-10,12,16,22H,2-4,11,13H2,1H3,(H,21,23)/t16-/m1/s1 InChI=1/C19H23N3O4S2/c1-2-28(24,25)22-15-6-8-17(9-7-15)27-18-10-5-14(12-20-18)19(23)21-13-16-4-3-11-26-16/h5-10,12,16,22H,2-4,11,13H2,1H3,(H,21,23)/t16-/m1/s1/f/h21H CCS(=O)(=O)Nc1ccc(cc1)Sc2ccc(cn2)C(=O)NC[C@H]3CCCO3 C01[X(C19H23N3O4S2)] 147 C01 474 CCS(=O)(=O)Nc1ccc(cc1)Sc1ccc(cn1)C(=O)NC[C@H]1CCCO1 CCS(=O)(=O)N[C]1[CH][CH][C]([CH][CH]1)S[C]1[CH][CH][C]([CH][N]1)C(=O)NC[C@H]1CCCO1 CC[S](=O)(=O)N[C]1[CH][CH][C]([CH][CH]1)S[C]2[CH][CH][C]([CH][N]2)C(=O)NC[C@H]3CCCO3 InChIKey=DWQGAZMXSXSYKC-MRXNPFEDSA-N InChI=1S/C19H23N3O4S2/c1-2-28(24,25)22-15-6-8-17(9-7-15)27-18-10-5-14(12-20-18)19(23)21-13-16-4-3-11-26-16/h5-10,12,16,22H,2-4,11,13H2,1H3,(H,21,23)/t16-/m1/s1 InChI=1/C19H23N3O4S2/c1-2-28(24,25)22-15-6-8-17(9-7-15)27-18-10-5-14(12-20-18)19(23)21-13-16-4-3-11-26-16/h5-10,12,16,22H,2-4,11,13H2,1H3,(H,21,23)/t16-/m1/s1/f/h21H 2759.4532148864 -1990.6551942 1-A 24133.6784 111 363 474 |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| -92.20951 -91.95940 -20.56691 -20.55538 -20.55460 -20.52358 -15.61660 -15.58155 -15.57385 -11.35205 -11.31991 -11.30446 -11.28955 -11.28647 -11.28075 -11.27612 -11.27208 -11.26476 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12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 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 1.00783 1.00783 1.00783 7694.4915 36971.3670 43018.7941 0.99991 -0.01320 -0.00119 0.01320 0.99989 -0.00683 0.00128 0.00681 0.99998 1 0.01126 0.00234 0.00201 0.23455 0.04881 0.04195 11.44 16.49 24.63 40.74 49.29 51.80 59.60 69.90 80.20 115.27 116.74 133.88 163.39 199.75 248.76 295.22 307.72 321.17 331.70 368.29 375.95 393.38 445.06 449.58 473.23 504.73 536.62 568.55 580.54 652.28 658.69 664.71 702.70 703.85 743.36 772.16 781.01 801.39 831.84 866.50 871.70 931.26 932.55 1001.10 1005.31 1081.02 1085.80 1150.31 1162.34 1164.65 1169.28 1231.04 1241.38 1259.52 1293.10 1349.24 1350.77 1367.66 1382.22 1392.24 1405.85 1432.54 1451.38 1508.32 1520.61 1558.16 1560.91 1564.59 1599.86 1603.70 1607.92 1626.05 1631.37 1640.18 1684.47 1700.90 1715.44 1726.67 1745.09 1752.60 1797.11 1800.70 1803.75 1821.60 1831.17 1848.66 1861.01 1883.19 1895.71 1921.40 1953.20 1981.16 1997.87 1999.65 2038.14 2069.44 2078.65 2093.33 2114.83 2118.01 2120.96 2137.87 2157.68 2185.82 2218.56 2228.34 2249.89 2269.10 2311.13 2324.30 2354.69 2356.98 2369.25 2373.52 2377.61 2379.85 2412.15 2422.33 2466.86 2520.05 2548.73 2594.43 2599.19 2783.77 4598.59 4601.09 4639.44 4645.19 4645.61 4662.34 4681.78 4706.03 4723.14 4735.43 4745.94 4754.73 4762.97 4781.97 4834.48 4865.26 4876.87 4884.82 4888.99 4916.23 4936.18 5517.28 5594.59 0.439620 0.465368 0.466312 0.375871 -1990.215575 -1990.189826 -1990.188882 -1990.279323 3.033406D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE CCS(=O)(=O)Nc1ccc(cc1)Sc2ccc(cn2)C(=O)NC[C@H]3CCCO3 C33138275 RHF 6-31G(d) (6D,10F) C1 421.113000 |X|Y|Z| 61.676590 24.710846 140.424513 59.815945 21 6 7 8 16 17 2 1 1 |36.858105| |12.467726|36.858105| |6.963795|10.691399|388.023441| |5.944131|7.285985|94.705503|73.516695| |6.090141|7.334526|94.815025|13.610093|73.516695| |4.651905|6.974513|82.380503|13.916208|13.533500|53.358707| |3.997120|5.722621|49.667041|8.917594|10.740965|18.295511|36.858105| |3.436638|4.725709|35.437593|7.160855|7.578474|10.730710|13.713874|36.858105| |2.915127|3.748701|27.000915|5.602574|6.226385|7.032079|7.929535|13.780984|36.858105| |2.789360|3.465303|25.314100|5.170326|6.261762|6.177994|6.851766|7.931894|13.734809|36.858105| |3.072535|3.818047|29.316547|5.737706|7.743182|7.004683|7.956016|6.898439|7.959615|13.729560|36.858105| |3.688679|4.840451|41.107360|7.440177|10.958703|10.605546|13.719144|7.923720|6.862019|7.900597|13.766979|36.858105| |2.284599|2.688718|19.127144|4.072923|4.810571|4.339005|4.178620|4.712768|6.918782|10.705389|6.913912|4.703637|388.023441| |1.982091|2.300084|17.025173|3.731968|4.292829|3.890507|3.586871|3.960341|5.287983|6.799028|5.293376|3.965884|76.032589|36.858105| |1.747063|1.983295|14.517044|3.235601|3.674614|3.217107|2.843653|3.090516|3.885478|4.634387|3.902039|3.100867|49.860622|13.636326|36.858105| |1.593442|1.793383|13.305538|3.014155|3.367335|2.934444|2.524590|2.706803|3.246627|3.685652|3.256667|2.715898|33.917498|8.026467|13.882136|36.858105| |1.608359|1.819369|13.790707|3.147257|3.479949|3.083755|2.633114|2.803408|3.281707|3.636619|3.280758|2.808148|30.122386|7.014249|7.965328|13.650274|36.858105| |1.793322|2.063154|15.918435|3.599840|4.001614|3.665397|3.201000|3.418955|4.039338|4.503886|4.029841|3.421856|34.592307|8.421890|7.049436|8.040727|13.790528|36.858105| |2.012316|2.355819|18.040602|3.982066|4.527833|4.241350|3.904290|4.262939|5.430172|6.527444|5.409518|4.262570|50.432595|14.539934|7.998281|6.900873|7.974006|14.373447|53.358707| |1.447429|1.617092|12.299441|2.853913|3.103591|2.707457|2.243106|2.356067|2.652773|2.851837|2.653923|2.361412|22.595996|4.520608|5.079457|7.661703|12.714570|7.475131|6.865218|36.858105| |1.348042|1.490795|11.238623|2.614071|2.849618|2.433613|1.999462|2.086307|2.336224|2.521141|2.368866|2.112966|20.306670|3.866411|4.571920|6.795346|8.102601|5.293388|5.489624|15.826048|73.516695| |1.432701|1.602367|12.332648|2.895491|3.090252|2.728928|2.225297|2.330681|2.558777|2.675370|2.515673|2.302911|20.126084|3.825225|3.965580|5.192724|7.849804|6.535867|6.126238|14.097035|15.092532|53.358707| |1.302448|1.441096|11.064393|2.629317|2.771571|2.409703|1.925840|2.001077|2.154207|2.226231|2.121294|1.978512|16.584618|2.972228|3.105841|3.884681|5.030574|4.371253|4.567323|7.799297|12.225091|17.924350|36.858105| |1.301256|1.437977|11.176554|2.685658|2.792551|2.432814|1.912041|1.966402|2.067820|2.108714|2.039587|1.946291|15.175228|2.633094|2.645108|3.129533|3.954588|3.795149|4.120792|5.173165|8.079208|10.698314|12.536098|36.858105| |1.337654|1.476754|11.588584|2.779978|2.920330|2.517128|1.974359|2.000548|2.090374|2.154637|2.119200|2.030742|15.341768|2.655559|2.633937|3.083414|3.912798|3.860358|4.202030|4.951831|7.720965|9.634847|8.928295|17.560099|0.500000| |1.184591|1.296916|10.016185|2.429253|2.498523|2.149374|1.667171|1.710601|1.782078|1.804624|1.751976|1.687146|12.988728|2.183666|2.212309|2.563171|3.055864|2.915738|3.318900|3.828052|6.444177|6.807066|7.445020|12.369293|0.242244|36.858105| |1.177005|1.291262|9.938356|2.427789|2.450852|2.140442|1.650297|1.711440|1.772754|1.762804|1.694620|1.643662|12.585450|2.087761|2.095196|2.384516|2.804863|2.729377|3.167790|3.358873|5.559997|5.851875|5.653262|7.910379|0.162953|12.432140|36.858105| |1.286952|1.424440|11.075854|2.710027|2.714320|2.419764|1.864147|1.938932|1.994511|1.962902|1.883613|1.840114|13.747799|2.291133|2.242566|2.524845|3.043458|3.090348|3.569229|3.525090|5.551071|6.366320|5.498457|8.185787|0.177260|8.056947|12.509291|36.858105| |1.367901|1.523968|11.890679|2.871984|2.932465|2.624982|2.057037|2.141184|2.235556|2.229817|2.132823|2.054835|15.734736|2.713078|2.652784|3.061223|3.882971|3.944896|4.333541|4.669864|6.969007|9.486725|8.001908|13.439259|0.259617|8.049938|8.203264|13.537228|73.516695| |17.604027|8.801554|45.904216|9.416129|12.029062|5.889449|3.830552|3.217884|2.793236|2.760058|3.125562|3.745556|16.207248|1.980398|1.750232|1.596601|1.608867|1.789837|2.730366|1.448563|2.405409|1.944860|1.299212|1.296685|0.037190|1.179704|1.165020|1.269985|2.407295|0.500000| |17.595230|8.796401|46.039149|11.685157|9.720948|5.886159|3.577475|3.113551|2.633693|2.498428|2.725284|3.258617|14.711100|1.832726|1.625354|1.497803|1.521739|1.693001|2.554746|1.381646|2.288739|1.874532|1.259739|1.266857|0.036177|1.158686|1.154867|1.263653|2.372710|0.300592|0.500000| |17.575573|8.888234|36.730744|8.122916|8.235786|5.323729|3.541463|3.191780|2.780336|2.654562|2.852618|3.289217|15.814169|1.911369|1.698891|1.544473|1.545629|1.708406|2.608026|1.391581|2.314122|1.866845|1.249343|1.242163|0.035318|1.134433|1.129107|1.228881|2.317719|0.300911|0.301043|0.500000| |8.770929|17.598159|57.935325|9.707052|12.095673|9.018006|6.393283|5.284551|4.296588|4.047149|4.503802|5.641118|21.872067|2.538951|2.168921|1.931127|1.939315|2.202839|3.485551|1.703025|2.790860|2.273980|1.491375|1.474797|0.042044|1.323545|1.312617|1.444785|2.768462|0.210875|0.172444|0.211327|0.500000| |8.767716|17.595005|58.054020|12.224265|9.736495|8.996847|5.387201|4.860884|3.777956|3.334938|3.501130|4.288947|18.564266|2.248506|1.944198|1.763543|1.792066|2.029363|3.140766|1.597002|2.612989|2.163572|1.432380|1.431121|0.040588|1.293868|1.297999|1.435291|2.715846|0.172468|0.210324|0.211690|0.300332|0.500000| |4.205981|6.006359|61.175883|13.801916|10.184815|25.966435|9.204381|7.360585|4.820208|4.039378|4.287652|5.783330|20.929393|2.697209|2.253264|2.077795|2.198175|2.603295|4.030351|1.948474|3.107518|2.702110|1.762872|1.792314|0.051214|1.589835|1.599378|1.819416|3.477596|0.105665|0.113216|0.100617|0.151681|0.176889|0.500000| |3.379118|4.625390|33.753624|7.280216|6.853328|9.861403|8.900437|17.704963|8.932402|5.644612|4.964274|5.637279|27.730144|3.407144|2.759167|2.465876|2.563074|3.064551|4.981086|2.199496|3.476343|2.998836|1.916409|1.897904|0.053226|1.666777|1.688490|1.918253|3.712360|0.085517|0.086935|0.087996|0.135903|0.141995|0.220425|0.500000| |2.615717|3.269355|22.955557|4.952401|5.259714|5.704991|5.646508|8.941728|17.742981|8.919227|5.655702|4.948302|46.953192|5.239498|3.981634|3.323110|3.313021|3.973645|7.063519|2.681537|4.203846|3.511964|2.175276|2.069518|0.057320|1.790209|1.798020|2.017883|4.004076|0.069104|0.066426|0.070542|0.101857|0.093905|0.113938|0.215881|0.500000| |2.822545|3.348355|25.564632|5.117746|7.075789|5.675930|5.660647|4.967200|5.658532|8.927884|17.742950|8.955056|46.970020|5.260089|4.019913|3.347284|3.316512|3.965076|7.036503|2.687141|4.317807|3.411184|2.118243|2.021870|0.058770|1.738395|1.661635|1.827801|3.692373|0.081579|0.069838|0.073241|0.108217|0.084454|0.098401|0.107749|0.124323|0.500000| |3.830139|4.805743|43.986091|7.823035|13.859671|9.699172|8.919476|5.644633|4.951296|5.631457|8.909588|17.779429|27.683429|3.419220|2.775854|2.481860|2.574609|3.076095|4.993587|2.211371|3.552057|2.948776|1.885074|1.869796|0.054668|1.631624|1.580309|1.760571|3.476702|0.112416|0.094410|0.092589|0.150011|0.113496|0.146194|0.124094|0.107530|0.215477|0.500000| |1.708558|1.922416|13.816784|3.077750|3.503011|3.008877|2.638957|2.862366|3.575413|4.241394|3.598094|2.874134|47.853012|8.849083|17.740223|8.910589|5.641374|5.045850|7.759455|4.120997|6.985891|4.502142|2.709263|2.329914|0.064290|1.995297|1.898770|2.007102|4.134485|0.047609|0.044006|0.046543|0.058689|0.052319|0.058445|0.071506|0.102716|0.104097|0.071989|0.500000| |1.470259|1.636516|12.059672|2.752932|3.055768|2.618592|2.214823|2.358718|2.771458|3.091283|2.783469|2.368513|27.912810|5.665149|8.916718|17.750803|8.921869|5.695652|6.763791|7.164869|13.536117|6.537789|3.822979|3.012485|0.081557|2.526135|2.335811|2.409847|5.115769|0.040967|0.038509|0.039760|0.048742|0.044754|0.051689|0.060469|0.079190|0.079939|0.060928|0.212632|0.500000| |1.791180|2.061885|16.242723|3.716317|4.069841|3.769968|3.221396|3.381789|3.802370|4.075708|3.796311|3.388131|28.743936|5.940836|5.045337|5.667536|8.879618|17.720247|12.788085|6.794522|8.554098|9.728515|4.739717|4.356216|0.125933|3.225324|3.012818|3.537902|8.321913|0.049594|0.047340|0.047063|0.060380|0.056434|0.075094|0.085272|0.102414|0.102318|0.085756|0.109153|0.124262|0.500000| |1.504646|1.696932|13.137644|3.089932|3.261442|2.950945|2.410463|2.550806|2.791335|2.863849|2.665602|2.459311|21.000288|3.985592|3.932299|4.883302|7.385692|7.234071|6.690740|9.369385|10.903140|26.069415|9.168842|7.404867|0.184826|4.742385|4.369906|5.168665|14.467729|0.041488|0.040221|0.039908|0.049035|0.046977|0.060063|0.067277|0.078458|0.072441|0.063675|0.090393|0.120396|0.243952|0.500000| |1.256530|1.381338|10.578677|2.508867|2.672162|2.279109|1.819241|1.872081|2.015324|2.110393|2.032921|1.889835|15.883207|2.821397|3.005307|3.778255|4.689203|3.965381|4.235962|7.313227|13.477884|12.572370|17.632985|8.866032|0.217208|6.605060|4.748593|4.398737|10.204637|0.034975|0.033729|0.033516|0.039769|0.037960|0.046024|0.049565|0.056181|0.057126|0.050418|0.073777|0.106533|0.115815|0.181231|0.500000| |1.251575|1.382503|10.515808|2.507081|2.616762|2.284341|1.821420|1.912718|2.063672|2.108348|1.985669|1.853224|15.836619|2.797494|2.962429|3.676131|4.520525|3.888459|4.197886|6.585475|11.038892|12.367055|17.513237|8.870521|0.174436|7.000315|6.006972|5.438518|12.539706|0.034557|0.033655|0.033494|0.039720|0.038365|0.046654|0.051330|0.058650|0.054762|0.048844|0.072874|0.102886|0.113352|0.205746|0.302168|0.500000| |1.166990|1.272340|9.879393|2.406587|2.474017|2.106115|1.620095|1.644991|1.697337|1.721933|1.691638|1.643082|12.269235|2.035308|2.043978|2.331885|2.749520|2.672847|3.092620|3.335967|5.650057|5.705800|5.624787|8.782062|0.227213|17.566360|8.805847|6.741943|11.401191|0.032356|0.031799|0.030972|0.035939|0.035173|0.043238|0.044513|0.046999|0.046757|0.044504|0.051472|0.063615|0.082511|0.111771|0.149187|0.141739|0.500000| |1.132282|1.234783|9.463458|2.288520|2.367437|2.018043|1.570248|1.612944|1.691365|1.722891|1.669394|1.596668|12.581437|2.112668|2.180330|2.548444|2.976564|2.756462|3.152878|3.801377|6.718546|6.421889|7.279517|8.679882|0.186505|17.575787|8.671595|5.752124|10.506729|0.031370|0.030711|0.030223|0.035101|0.034181|0.041315|0.043577|0.047340|0.046283|0.042915|0.055083|0.071230|0.082425|0.118752|0.200869|0.204858|0.302559|0.500000| |1.122361|1.224846|9.419384|2.316140|2.321318|2.012392|1.537356|1.587082|1.630209|1.616169|1.562400|1.526828|11.476063|1.871116|1.872751|2.100133|2.421446|2.374676|2.814192|2.827010|4.755061|4.717689|4.332613|5.684204|0.130832|8.666366|17.582863|8.705134|10.360336|0.030852|0.030702|0.029925|0.034446|0.034233|0.041866|0.043695|0.045847|0.042565|0.040983|0.047605|0.057342|0.072251|0.097704|0.107094|0.126206|0.219330|0.192839|0.500000| |1.157174|1.270053|9.689553|2.360152|2.382776|2.087640|1.618337|1.694123|1.769870|1.755791|1.670356|1.608716|12.690023|2.109470|2.143180|2.453853|2.853212|2.721221|3.162608|3.438308|5.761260|5.869982|5.670408|6.650341|0.136665|8.782395|17.556622|8.854680|12.348765|0.031759|0.031474|0.030955|0.035968|0.035552|0.043340|0.046523|0.050340|0.045445|0.042731|0.054157|0.067461|0.081719|0.120713|0.130997|0.187768|0.174297|0.218387|0.301317|0.500000| |1.292996|1.427457|11.198561|2.760152|2.747819|2.436498|1.854871|1.906478|1.933374|1.901417|1.848461|1.828651|13.118802|2.154612|2.084906|2.311429|2.760623|2.861549|3.364833|3.117728|4.946244|5.448389|4.529211|6.705078|0.167514|6.822852|8.788636|17.512779|16.500333|0.035479|0.035415|0.034169|0.039996|0.039896|0.050996|0.052470|0.053806|0.049827|0.048991|0.052050|0.061038|0.091767|0.121875|0.106378|0.119587|0.186393|0.137662|0.217131|0.174000|0.500000| |1.303237|1.447377|11.199478|2.749068|2.717694|2.459548|1.892186|1.992984|2.046740|1.983567|1.882527|1.843632|13.839739|2.286294|2.225117|2.474335|2.944825|3.020258|3.548462|3.305037|5.186174|5.771882|4.670322|5.949151|0.135016|5.728747|8.663429|17.611480|16.720743|0.035537|0.035579|0.034637|0.040721|0.040781|0.051793|0.055353|0.058116|0.050272|0.048652|0.055491|0.065358|0.094976|0.134102|0.104803|0.134521|0.136616|0.127138|0.193711|0.218304|0.300712|0.500000| 1988.465742 -10207.680365 3679.333919 -210.227938 -4750.108642 2759.453413 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