Version2.1 2020-12-26T02:47:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C[C@H]3C(=O)Nc4ccccc4S3 C09284423 RHF 6-31G(d) (6D,7F) c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C[C@H]3C(=O)Nc4ccccc4S3 C01[X(C22H23N3O6S2)] 162 C1 549 O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1 O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1 O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N3CCN(CC3)[S](=O)(=O)c4ccccc4 InChIKey=PKJZFQMTRLBDKP-IBGZPJMESA-N InChI=1S/C22H23N3O6S2/c26-20(24-10-12-25(13-11-24)33(29,30)16-6-2-1-3-7-16)15-31-21(27)14-19-22(28)23-17-8-4-5-9-18(17)32-19/h1-9,19H,10-15H2,(H,23,28)/t19-/m0/s1 InChI=1/C22H23N3O6S2/c26-20(24-10-12-25(13-11-24)33(29,30)16-6-2-1-3-7-16)15-31-21(27)14-19-22(28)23-17-8-4-5-9-18(17)32-19/h1-9,19H,10-15H2,(H,23,28)/t19-/m0/s1/f/h23H c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C[C@H]3C(=O)Nc4ccccc4S3 C01[X(C22H23N3O6S2)] 162 C01 549 O=C(C[C@@H]1Sc2ccccc2NC1=O)OCC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1 O=C(C[C@@H]1S[C]2[CH][CH][CH][CH][C]2NC1=O)OCC(=O)N1CCN(CC1)S(=O)(=O)[C]1[CH][CH][CH][CH][CH]1 O=C(C[C@@H]1S[C]2[CH][CH][CH][CH][C]2NC1=O)OCC(=O)N3CCN(CC3)[S](=O)(=O)[C]4[CH][CH][CH][CH][CH]4 InChIKey=PKJZFQMTRLBDKP-IBGZPJMESA-N InChI=1S/C22H23N3O6S2/c26-20(24-10-12-25(13-11-24)33(29,30)16-6-2-1-3-7-16)15-31-21(27)14-19-22(28)23-17-8-4-5-9-18(17)32-19/h1-9,19H,10-15H2,(H,23,28)/t19-/m0/s1 InChI=1/C22H23N3O6S2/c26-20(24-10-12-25(13-11-24)33(29,30)16-6-2-1-3-7-16)15-31-21(27)14-19-22(28)23-17-8-4-5-9-18(17)32-19/h1-9,19H,10-15H2,(H,23,28)/t19-/m0/s1/f/h23H 3559.1602101986 -2254.0188074 1-A 31747.9458 128 421 549 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.21209 -91.96093 -20.62555 -20.56601 -20.55712 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|1.387169|1.428484|1.473746|1.473952|1.427100|1.386083|10.696164|2.515499|2.602512|2.336434|1.781708|1.986288|3.068716|2.122677|1.878494|2.652181|4.779567|3.118288|7.002200|4.974693|7.962413|7.614007|12.533622|0.252922|36.858105| |1.386723|1.424969|1.456773|1.447441|1.405791|1.377365|10.376202|2.434982|2.524729|2.247596|1.710341|1.877012|2.885427|2.007559|1.807749|2.457193|4.407480|2.860037|6.227137|4.314724|7.153147|5.969577|8.031223|0.212490|15.927403|73.516695| |1.296090|1.327655|1.371784|1.382326|1.345450|1.303860|10.088823|2.397533|2.449377|2.193533|1.682581|1.882972|2.854625|1.960837|1.737526|2.452621|4.507748|2.784036|6.151699|4.077241|6.456826|5.857444|7.734475|0.161327|13.986893|15.173529|53.358707| |1.271679|1.303228|1.356907|1.377552|1.339202|1.287606|10.179535|2.433554|2.471435|2.221199|1.707642|1.935917|2.916747|1.994399|1.747328|2.512726|4.660080|2.814235|6.193849|3.967752|6.215316|5.413371|6.489979|0.135093|7.667639|9.532024|18.512114|36.858105| |1.203452|1.225304|1.273511|1.300346|1.273231|1.225076|9.611638|2.320826|2.324135|2.082621|1.612163|1.822103|2.687310|1.825704|1.614435|2.287840|4.316541|2.470974|5.294759|3.214590|5.063988|4.113338|4.456642|0.100234|5.170551|7.340767|10.760420|13.710696|36.858105| |1.168594|1.189983|1.243205|1.276328|1.249088|1.195136|9.524387|2.314963|2.305376|2.060972|1.595290|1.813009|2.644457|1.797867|1.584639|2.231282|4.222725|2.367482|4.955438|2.923951|4.651589|3.521871|3.685653|0.085461|3.915079|5.752723|7.051996|7.927441|13.788920|36.858105| |1.194483|1.223453|1.287812|1.323711|1.286286|1.222169|9.987949|2.423432|2.429603|2.172738|1.671058|1.918165|2.815676|1.926783|1.676469|2.375064|4.444848|2.539521|5.266466|3.104379|4.980149|3.601276|3.767334|0.087726|3.701793|5.387360|6.201969|6.851649|7.937991|13.743203|36.858105| |1.262508|1.302358|1.375784|1.407235|1.356242|1.285834|10.644610|2.556370|2.602530|2.335354|1.781519|2.057083|3.090193|2.132275|1.829593|2.637111|4.838655|2.924344|6.168761|3.775666|6.071428|4.393381|4.781149|0.108369|4.363628|6.098011|7.027892|7.934409|6.894573|7.964934|13.780010|36.858105| |1.305467|1.347868|1.415863|1.437973|1.385549|1.321768|10.753891|2.560906|2.627108|2.363615|1.801882|2.065960|3.152656|2.175969|1.873538|2.724776|4.965074|3.119583|6.842377|4.464816|7.084505|5.726792|6.995449|0.144992|6.372382|8.110137|10.680246|13.696450|7.924023|6.864774|7.909593|13.721260|36.858105| |1.384506|1.445883|1.522633|1.528934|1.455443|1.388236|11.422906|2.678487|2.820222|2.521808|1.888578|2.153110|3.384226|2.398195|2.048069|2.916733|5.087354|3.559187|7.752439|5.668601|9.740851|6.773597|10.483845|0.225155|6.889239|8.875554|8.605471|6.938022|4.717581|4.190097|4.713695|6.925322|10.746956|388.023441| |17.720298|8.921793|5.648798|4.970364|5.648786|8.921691|24.163986|5.468875|5.469309|4.133779|2.949776|2.439893|3.252783|2.437652|2.947517|2.162165|3.643780|2.034527|3.284571|1.723603|3.073690|1.573785|1.433168|0.040708|1.343126|2.401169|1.708292|1.225830|1.162017|1.125139|1.144743|1.206853|1.251500|9.420815|0.500000| |8.907123|17.727680|8.932104|5.657199|4.942755|5.638112|27.810420|5.736770|6.882681|4.685369|3.061524|2.553774|3.546917|2.829104|3.579763|2.312367|3.762605|2.238922|3.523704|1.868372|3.413688|1.667596|1.530047|0.043987|1.411248|2.514965|1.778720|1.276902|1.197285|1.159410|1.190867|1.270292|1.319622|10.126828|0.215006|0.500000| |5.642249|8.897541|17.754589|8.915096|5.629772|4.945401|47.275144|8.179571|13.267458|7.208232|4.061478|3.256249|4.525929|3.898890|5.601812|2.773790|4.366061|2.643062|3.987529|2.078194|3.820323|1.808002|1.646908|0.047135|1.489608|2.612107|1.882119|1.369318|1.279494|1.250166|1.301439|1.397765|1.437963|11.097148|0.124094|0.214612|0.500000| |5.642272|4.945254|5.629640|8.914375|17.754851|8.898179|47.275159|13.228356|8.169788|7.235331|5.634029|3.916890|4.539690|3.263952|4.073786|2.801988|4.774034|2.413501|3.785311|1.897746|3.305567|1.711535|1.524074|0.042347|1.407730|2.454553|1.818832|1.337750|1.279050|1.260836|1.298713|1.362261|1.383392|10.237254|0.124097|0.107410|0.124105|0.500000| |8.906996|5.638153|4.942931|5.657411|8.932801|17.728175|27.812046|6.876892|5.734038|4.693073|3.591104|2.837861|3.553703|2.556323|3.065241|2.328737|4.014730|2.094187|3.381858|1.733954|3.031382|1.590998|1.430030|0.040019|1.341027|2.373389|1.725017|1.251199|1.196945|1.167935|1.188802|1.243477|1.277070|9.460545|0.215004|0.124029|0.107413|0.214640|0.500000| |3.929002|3.937265|4.643426|5.933601|5.877334|4.605470|43.553488|9.720196|7.859963|12.292944|17.499049|8.866521|9.427197|5.758032|6.941158|5.156446|8.429717|3.934507|5.803195|2.732350|4.650306|2.369619|2.021040|0.055743|1.819040|3.131602|2.323420|1.713725|1.615257|1.583210|1.642383|1.749496|1.789804|13.356750|0.092417|0.092649|0.115563|0.169050|0.114276|0.500000| |3.343786|3.340870|4.013761|5.396673|5.398069|4.017581|49.391348|13.973786|8.412831|12.475963|17.663021|8.913053|7.696313|4.974794|5.667246|4.265614|7.237499|3.295847|4.971895|2.375092|4.052491|2.094597|1.818554|0.049762|1.645229|2.810007|2.135677|1.599010|1.525061|1.518672|1.587121|1.674136|1.679701|12.361843|0.079433|0.079354|0.102429|0.177294|0.102463|0.299659|0.500000| |2.617015|2.634261|2.983742|3.484667|3.438651|2.930262|28.376054|7.006789|5.842308|7.703419|8.880147|17.691834|12.539956|5.692467|4.969901|7.667488|14.800475|4.763337|7.173958|3.163937|5.130631|2.758860|2.285012|0.061152|2.035575|3.416472|2.646078|2.002159|1.900647|1.890328|1.982694|2.104115|2.113142|15.357415|0.065072|0.065677|0.079348|0.102427|0.077092|0.217350|0.210529|0.500000| |2.504773|2.601918|3.062075|3.596209|3.347794|2.769769|33.113484|8.201272|6.991277|9.541634|8.898866|17.530365|12.408505|6.987257|5.778162|6.323366|10.281418|4.432486|6.394134|2.932302|4.935368|2.513731|2.148577|0.057999|1.893219|3.160632|2.467361|1.886004|1.785218|1.799054|1.923281|2.055824|2.031036|14.959810|0.061687|0.065108|0.084093|0.099244|0.071433|0.174156|0.219314|0.301060|0.500000| |2.620357|2.934114|3.447027|3.496716|2.992104|2.639186|28.531807|5.860882|7.073161|7.733690|4.959284|5.654515|12.356382|17.657097|8.964153|7.152958|8.787614|7.811315|8.838297|4.249884|7.981944|3.203450|2.752341|0.078191|2.295887|3.860748|2.841170|2.105826|1.898926|1.853288|1.989791|2.235600|2.314292|18.676484|0.065125|0.077141|0.102676|0.079597|0.065788|0.129447|0.109247|0.127398|0.142362|0.500000| |2.503460|2.765038|3.341068|3.596095|3.065927|2.603618|33.148904|7.001167|8.215310|9.546046|5.774257|6.979360|12.398105|17.528563|8.895983|6.175610|8.300152|5.478783|7.042389|3.370375|6.080718|2.707876|2.365017|0.065686|2.016639|3.366610|2.566137|1.942333|1.788135|1.782769|1.931657|2.134331|2.140622|16.670852|0.061652|0.071260|0.098880|0.084304|0.065183|0.132649|0.130363|0.142944|0.205799|0.301926|0.500000| |3.339869|4.006799|5.379644|5.395115|4.016949|3.341021|49.513186|8.430701|14.056282|12.484618|5.663385|4.975139|7.700301|8.908107|17.662617|4.195925|6.063573|3.966031|5.466046|2.757773|5.113501|2.279858|2.036603|0.057943|1.779696|3.051710|2.241356|1.655470|1.528584|1.503405|1.595188|1.743338|1.781218|13.953270|0.079340|0.102109|0.176101|0.102613|0.079389|0.142095|0.127670|0.109377|0.130346|0.213897|0.219315|0.500000| |3.921387|4.586615|5.847087|5.924808|4.645742|3.936276|43.572901|7.857873|9.745821|12.299407|6.942557|5.767807|9.448395|8.870199|17.492291|5.086067|7.234381|4.629355|6.289644|3.084009|5.587927|2.534565|2.201847|0.062591|1.930346|3.336244|2.407948|1.757353|1.618547|1.572989|1.648694|1.798812|1.865555|14.555911|0.092255|0.113730|0.167772|0.115781|0.092690|0.204097|0.142125|0.129911|0.132811|0.219008|0.174237|0.299592|0.500000| |2.080066|2.235867|2.489495|2.549266|2.321682|2.112462|20.095361|4.479209|4.893937|5.005458|3.673958|4.627741|9.366078|6.762392|4.510236|8.819609|11.019650|17.608260|16.596642|7.298660|12.955612|4.750632|3.845767|0.105814|2.994580|4.827955|3.675615|2.778813|2.432124|2.364591|2.593668|3.034830|3.176199|26.418176|0.053197|0.059549|0.071865|0.063387|0.054451|0.098071|0.086517|0.117924|0.121046|0.235090|0.170566|0.112616|0.119901|0.500000| |2.387805|2.572135|2.819343|2.831724|2.585864|2.391936|21.140279|4.600669|5.044755|5.272065|3.923886|4.605447|9.506266|6.613848|4.966657|8.820507|10.958197|17.612537|16.585006|7.320689|13.031916|4.782004|3.753765|0.107010|3.010982|5.049576|3.587337|2.595006|2.276778|2.157563|2.282642|2.608913|2.823690|23.330477|0.061118|0.068656|0.080438|0.069198|0.061261|0.112187|0.089818|0.119428|0.110827|0.239791|0.143947|0.119255|0.147807|0.302535|0.500000| |1.695844|1.744320|1.808424|1.820353|1.762946|1.703610|13.147741|3.058247|3.140847|2.961551|2.307096|2.623563|4.207336|2.788038|2.416947|3.886781|7.066917|4.778033|12.507625|9.085033|11.507476|17.517910|8.850430|0.208100|7.291601|11.570644|7.448154|4.711275|3.769555|3.185890|3.141885|3.636860|4.577279|36.088277|0.045235|0.047391|0.050391|0.048207|0.045560|0.066579|0.057857|0.075647|0.067203|0.084488|0.070917|0.061789|0.070301|0.115760|0.128013|0.500000| |1.601054|1.647256|1.732719|1.770258|1.711154|1.628807|13.120724|3.089374|3.135917|2.980049|2.335521|2.750007|4.370874|2.850350|2.395999|4.142650|7.801845|4.964389|13.775438|8.955464|10.649934|17.606237|8.717912|0.173479|6.586246|9.014391|8.125666|6.144212|4.763814|4.113411|4.211432|5.102057|6.496860|45.430400|0.042397|0.044411|0.048421|0.047363|0.043591|0.065713|0.059050|0.079843|0.072147|0.084869|0.074578|0.061246|0.067624|0.126440|0.120035|0.303348|0.500000| |1.244583|1.269065|1.303916|1.313185|1.284857|1.251569|9.526076|2.272210|2.309450|2.054529|1.578763|1.749891|2.621922|1.801711|1.616530|2.226049|4.112112|2.478820|5.355869|3.445853|5.534591|4.688624|5.699050|0.130598|9.589952|14.169776|26.002876|9.228587|7.363552|4.816699|4.036294|4.278130|5.776739|34.036647|0.033619|0.034741|0.036397|0.035466|0.033929|0.044652|0.041114|0.050345|0.046763|0.052934|0.048099|0.042613|0.045855|0.066443|0.065873|0.129317|0.132513|0.500000| |1.174319|1.190102|1.229770|1.254601|1.235100|1.194929|9.202844|2.227060|2.219402|1.981891|1.538747|1.722485|2.520745|1.710280|1.529789|2.130995|4.037690|2.276966|4.834480|2.909126|4.607210|3.700308|3.948675|0.091417|4.834548|7.279718|9.886874|8.923156|17.706379|8.915991|5.642609|4.962442|5.642263|27.757237|0.031621|0.032332|0.034199|0.034464|0.032556|0.043081|0.040568|0.050114|0.046659|0.049248|0.046311|0.040217|0.042834|0.061574|0.059003|0.098595|0.115985|0.221691|0.500000| |1.118053|1.133815|1.181930|1.216461|1.196208|1.146363|9.063897|2.216899|2.189638|1.948102|1.512174|1.707935|2.457313|1.669215|1.484742|2.050106|3.901189|2.136180|4.392633|2.546502|4.082453|2.996516|3.078175|0.073286|3.292586|5.026394|5.717402|5.647507|8.954356|17.724814|8.903836|5.655090|4.948340|24.099987|0.029955|0.030657|0.032925|0.033642|0.031235|0.041687|0.040273|0.049653|0.047204|0.047424|0.046071|0.039157|0.040919|0.059062|0.054389|0.077196|0.095747|0.113940|0.215700|0.500000| |1.159461|1.186956|1.252771|1.292390|1.256292|1.189954|9.811464|2.395058|2.389744|2.125386|1.632665|1.873474|2.716597|1.865113|1.626787|2.259814|4.227752|2.374040|4.795506|2.767071|4.496466|3.085383|3.164636|0.075886|3.071722|4.606863|4.934041|4.942003|5.643994|8.895509|17.731331|8.929612|5.636289|27.742032|0.030828|0.032039|0.035178|0.035358|0.032176|0.044277|0.043359|0.053706|0.052744|0.053047|0.052467|0.043122|0.044138|0.067917|0.059232|0.075776|0.098654|0.091580|0.124024|0.214025|0.500000| 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