Version2.2 2021-02-22T08:35:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 17-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1C(=O)Nc2cc(ccc2S1)S(=O)(=O)NC3CC[NH+](CC3)Cc4ccccc4 C09439568 RHF 6-31G(d) (6D,7F) C[C@H]1C(=O)Nc2cc(ccc2S1)S(=O)(=O)NC3CC[NH+](CC3)Cc4ccccc4 C01[X(C21H26N3O3S2)] 159 C1 495 O=C1Nc2cc(ccc2S[C@H]1C)S(=O)(=O)NC1CC[NH+](CC1)Cc1ccccc1 O=C1Nc2cc(ccc2S[C@H]1C)S(=O)(=O)NC1CC[NH+](CC1)Cc1ccccc1 C[C@@H]1Sc2ccc(cc2NC1=O)[S](=O)(=O)NC3CC[NH+](CC3)Cc4ccccc4 InChIKey=IXRFZBVRHAKNCZ-HNNXBMFYSA-O InChI=1S/C21H25N3O3S2/c1-15-21(25)22-19-13-18(7-8-20(19)28-15)29(26,27)23-17-9-11-24(12-10-17)14-16-5-3-2-4-6-16/h2-8,13,15,17,23H,9-12,14H2,1H3,(H,22,25)/p+1/t15-/m0/s1 InChI=1/C21H25N3O3S2/c1-15-21(25)22-19-13-18(7-8-20(19)28-15)29(26,27)23-17-9-11-24(12-10-17)14-16-5-3-2-4-6-16/h2-8,13,15,17,23H,9-12,14H2,1H3,(H,22,25)/p+1/t15-/m0/s1/fC21H26N3O3S2/h22,24H/q+1 C[C@H]1C(=O)Nc2cc(ccc2S1)S(=O)(=O)NC3CC[NH+](CC3)Cc4ccccc4 C01[X(C21H26N3O3S2)] 159 C01 495 O=C1Nc2cc(ccc2S[C@H]1C)S(=O)(=O)NC1CC[NH+](CC1)Cc1ccccc1 O=C1N[C]2[CH][C]([CH][CH][C]2S[C@H]1C)S(=O)(=O)NC1CC[NH](CC1)C[C]1[CH][CH][CH][CH][CH]1 C[C@@H]1S[C]2[CH][CH][C]([CH][C]2NC1=O)[S](=O)(=O)NC3CC[NH](CC3)C[C]4[CH][CH][CH][CH][CH]4 InChIKey=XJCJTKJFCBCALX-HNNXBMFYSA-N InChI=1S/C21H26N3O3S2/c1-15-21(25)22-19-13-18(7-8-20(19)28-15)29(26,27)23-17-9-11-24(12-10-17)14-16-5-3-2-4-6-16/h2-8,13,15,17,23-24H,9-12,14H2,1H3,(H,22,25)/t15-/m0/s1 InChI=1/C21H26N3O3S2/c1-15-21(25)22-19-13-18(7-8-20(19)28-15)29(26,27)23-17-9-11-24(12-10-17)14-16-5-3-2-4-6-16/h2-8,13,15,17,23-24H,9-12,14H2,1H3,(H,22,25)/t15-/m0/s1/f/h22H 3001.3596490321 -1993.0878072 1-A 24433.7672 114 381 495 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.30534 -92.03121 -20.65018 -20.64903 -20.60681 -15.85082 -15.70871 -15.68141 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2336.56 2349.49 2353.43 2355.54 2356.90 2358.42 2370.39 2370.85 2389.58 2400.98 2404.86 2542.16 2569.39 2573.29 2597.68 2876.39 4607.36 4617.28 4633.21 4700.47 4706.45 4717.61 4728.46 4728.88 4742.44 4752.89 4753.73 4765.76 4789.16 4799.96 4806.01 4823.12 4835.18 4868.12 4877.74 4884.26 4899.56 4900.01 4912.12 5306.87 5415.67 5531.92 0.490782 0.515594 0.516538 0.431545 -1992.597025 -1992.572213 -1992.571269 -1992.656262 2.850679D-04 MUNgauss RevisionA2.1 retrievium 22-Feb-2021 DUDE C[C@H]1C(=O)Nc2cc(ccc2S1)S(=O)(=O)NC3CC[NH+](CC3)Cc4ccccc4 C09439568 RHF 6-31G(d) (6D,10F) C1 432.141561 |X|Y|Z| 44.046175 33.323162 146.229003 59.872764 25 6 7 16 20 3 2 |36.858105| |12.431651|36.858105| |8.860855|17.638079|0.500000| |7.588295|12.552987|0.253454|36.858105| |5.920250|8.022515|0.212375|15.982685|73.516695| |5.873349|7.732004|0.161069|13.900803|15.177639|53.358707| |5.418368|6.495734|0.135238|7.662515|9.549065|18.601950|36.858105| 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|17.566827|8.847188|0.213060|7.039028|11.186781|7.197163|4.565672|3.651205|3.104012|3.061906|3.555462|4.474049|36.018374|17.756324|3.871058|4.342171|3.346038|2.081471|1.895669|1.661021|2.227758|0.046536|1.746823|2.028029|1.451459|1.406246|1.360811|1.307316|1.295337|1.333309|1.389410|0.500000| |17.598093|8.830729|0.214188|5.527037|8.191336|6.166672|4.427886|3.510416|3.160728|3.333095|4.100723|4.998630|45.064320|17.731790|3.952178|4.170529|3.371654|2.109180|1.878772|1.659120|2.239798|0.046319|1.788116|2.075195|1.462893|1.418797|1.388234|1.333055|1.307932|1.332346|1.386656|0.300628|0.500000| |17.572075|8.736086|0.172887|6.758720|9.204492|8.395820|6.233520|4.818889|4.112974|4.130630|4.952290|6.389051|44.409535|22.103293|4.705829|5.209233|4.215547|2.529399|2.231420|1.920409|2.574974|0.053587|2.056307|2.456020|1.649992|1.587529|1.535077|1.461633|1.436915|1.478375|1.553527|0.300571|0.301351|0.500000| |4.688762|5.696961|0.130477|9.555511|14.183335|25.988046|9.242319|7.374017|4.825978|4.028825|4.276227|5.777568|34.031855|26.359621|5.455497|7.043529|4.286917|2.553797|2.396864|2.012701|2.554121|0.052912|1.943956|2.282421|1.635138|1.526953|1.442103|1.351162|1.332821|1.397806|1.498372|0.124870|0.104182|0.136360|0.500000| |3.686986|3.936185|0.091167|4.803208|7.244925|9.863811|8.893414|17.748381|8.928221|5.624710|4.956236|5.635922|27.742123|47.779095|8.370851|13.785570|6.842406|3.705827|3.425771|2.693031|3.316653|0.068541|2.524349|3.094808|2.047996|1.867982|1.736288|1.596313|1.565103|1.657937|1.815228|0.095099|0.087235|0.117708|0.220512|0.500000| |3.057408|3.152417|0.075774|3.062522|4.600295|4.928533|4.924914|5.619322|8.879699|17.758848|8.920187|5.629008|27.793237|47.175811|12.205155|8.031606|8.003818|4.661462|3.550248|2.961719|3.762401|0.073006|3.186787|3.964876|2.326885|2.101161|2.034688|1.835749|1.722450|1.760403|1.932233|0.073971|0.081265|0.096407|0.091521|0.123905|0.500000| |4.042280|4.355928|0.103155|3.786348|5.453060|5.690420|5.639584|4.955302|5.678985|8.950974|17.737304|8.938128|47.379590|27.906456|6.700029|5.706932|4.922565|3.003024|2.493553|2.166452|2.836798|0.056348|2.345850|2.782957|1.819891|1.699706|1.669185|1.549675|1.472343|1.491813|1.596594|0.091729|0.111459|0.122970|0.098231|0.107606|0.214959|0.500000| |2.796677|2.669878|0.064422|2.799000|4.414695|4.562305|4.029228|5.322139|6.396077|5.043334|3.926539|3.619510|19.530957|61.086824|10.216664|12.983081|25.846115|9.165575|6.819928|4.557906|5.763136|0.121423|4.634027|7.087382|3.167540|2.826252|2.554603|2.275379|2.207893|2.373151|2.692625|0.072567|0.071452|0.091564|0.091908|0.148204|0.134917|0.093712|0.500000| |2.137726|2.112501|0.052572|2.152817|3.441776|3.386042|2.960033|3.603250|4.666765|4.429812|3.380064|2.895272|16.376277|48.745799|14.218261|9.051094|12.684294|17.623727|8.889969|6.862093|7.792978|0.136509|6.871739|8.912396|4.173650|3.376578|3.091982|2.590412|2.378906|2.498214|2.936079|0.055087|0.056657|0.066675|0.067755|0.095867|0.142138|0.086408|0.181281|0.500000| |1.973422|1.970845|0.049394|2.090493|3.420358|3.323691|2.777417|3.467740|4.044191|3.439213|2.769386|2.554209|14.687111|45.684772|11.362111|11.813767|9.246535|8.780893|17.599361|8.975558|7.591226|0.144951|4.895049|5.517625|4.126376|3.242119|2.781818|2.363136|2.264536|2.490021|2.993154|0.052074|0.051347|0.060860|0.069295|0.100872|0.099087|0.069347|0.166502|0.214818|0.500000| |2.035698|1.978222|0.049457|2.089712|3.433817|3.282548|2.702177|3.319619|3.719530|3.179854|2.633445|2.471698|14.360930|37.431912|8.184224|9.842651|9.431927|8.801751|17.508572|8.853125|9.302489|0.207980|5.691326|6.808952|4.580003|3.741968|3.096740|2.649760|2.600865|2.945209|3.596397|0.054260|0.052920|0.063488|0.068290|0.097518|0.089724|0.066097|0.201747|0.173867|0.303888|0.500000| |1.682422|1.663515|0.042298|1.713018|2.818800|2.629612|2.175310|2.547024|2.962797|2.780819|2.320025|2.098436|12.534618|28.143128|7.814732|6.527796|6.206779|6.788713|8.779668|17.602906|12.422493|0.181838|7.025149|5.754740|7.043626|4.588799|3.852388|3.029440|2.765107|2.999396|3.788595|0.044382|0.044786|0.051282|0.053791|0.071081|0.084035|0.060622|0.111990|0.201717|0.214147|0.172905|0.500000| |1.631025|1.604032|0.040881|1.673470|2.785443|2.563659|2.075393|2.431311|2.712686|2.469673|2.103358|1.958883|11.800882|25.394040|6.474054|6.424355|5.562411|5.487864|8.798308|17.631035|12.365627|0.223772|5.611833|4.893103|7.174549|4.798126|3.707708|2.999867|2.882875|3.311083|4.347212|0.043584|0.043120|0.049649|0.053176|0.069880|0.071907|0.054480|0.108400|0.140136|0.213102|0.214628|0.301523|0.500000| |1.778233|1.720669|0.043648|1.723347|2.808733|2.605049|2.180347|2.485697|2.934211|2.918017|2.460892|2.172825|13.069403|25.511130|6.818076|5.526540|6.290892|6.818019|5.774089|7.048699|12.446583|0.182296|17.601637|8.790591|7.006550|5.459760|5.174280|3.891118|3.314850|3.381377|4.121263|0.046518|0.048085|0.054649|0.052111|0.067070|0.090863|0.065793|0.113612|0.202765|0.129405|0.132652|0.213050|0.144357|0.500000| |1.783579|1.690981|0.042946|1.687932|2.766415|2.522757|2.080063|2.339915|2.671744|2.631368|2.283359|2.060671|12.562659|22.258420|5.539369|5.003499|5.649690|5.495568|4.895368|5.614143|12.371705|0.224505|17.665822|8.789741|7.114217|7.081928|6.718586|5.073847|4.330297|4.414569|5.365995|0.047097|0.048354|0.055033|0.050469|0.063698|0.079194|0.061030|0.110599|0.140382|0.107812|0.127712|0.144156|0.126705|0.301239|0.500000| |2.223658|2.081183|0.051760|2.107121|3.410478|3.227036|2.707664|3.171616|3.650247|3.398347|2.856608|2.600822|15.224404|31.420662|6.981442|7.011289|9.693648|8.804754|6.800017|5.686660|9.302448|0.208410|8.862345|17.505036|4.570059|4.209257|3.724966|3.220823|3.084054|3.336637|3.901629|0.058555|0.059015|0.070681|0.064639|0.087111|0.098642|0.073414|0.210861|0.173926|0.139189|0.199139|0.132310|0.127666|0.173125|0.214704|0.500000| |2.275756|2.147031|0.053344|2.122185|3.387892|3.237985|2.793397|3.216598|3.917395|3.946919|3.246613|2.805213|16.311020|32.353443|7.748764|6.560466|9.711802|8.835294|5.522848|4.894471|7.581129|0.144968|8.950967|17.591923|4.108221|3.746769|3.591378|3.083855|2.811336|2.879567|3.275777|0.058672|0.061365|0.072186|0.063545|0.084321|0.122484|0.085378|0.175582|0.216146|0.123411|0.139409|0.129097|0.107778|0.213949|0.212254|0.303421|0.500000| |1.479082|1.440287|0.037020|1.458982|2.421474|2.182037|1.772587|1.994992|2.250719|2.190073|1.908671|1.741475|10.750856|19.316016|5.119558|4.519712|4.340327|4.210048|4.558352|6.836660|12.373420|0.182277|7.140382|4.644266|17.632229|8.813457|7.177369|4.726703|3.964243|4.181084|5.601568|0.039295|0.039945|0.044730|0.044303|0.055220|0.065840|0.051099|0.082951|0.118768|0.109358|0.112104|0.207312|0.170849|0.218484|0.181724|0.113915|0.111963|0.500000| |1.448525|1.409907|0.036269|1.446330|2.419732|2.167127|1.737510|1.967083|2.171082|2.056167|1.801340|1.675906|10.357025|18.819020|4.825946|4.610098|4.176290|3.931753|4.774707|7.443826|12.415576|0.219270|5.599731|4.156262|17.626106|8.872391|5.737325|4.247801|3.988707|4.701452|7.035493|0.038838|0.038822|0.043767|0.044496|0.055557|0.060358|0.047676|0.082527|0.104449|0.115145|0.125475|0.186756|0.234312|0.146400|0.143738|0.109957|0.096820|0.301833|0.500000| |1.415223|1.359533|0.035139|1.354571|2.251384|1.990913|1.607345|1.763135|1.964893|1.963188|1.757816|1.605885|10.116633|15.904613|4.119160|3.686329|3.598815|3.235310|3.184897|3.926911|7.152205|0.128804|5.555499|3.896799|6.984239|8.889135|17.700020|8.931652|5.650120|4.948754|5.636075|0.037653|0.038724|0.042646|0.040025|0.048223|0.058902|0.047893|0.070330|0.090128|0.077413|0.083011|0.111446|0.099914|0.161347|0.184933|0.100005|0.102953|0.217892|0.146162|0.500000| |1.310799|1.245774|0.032432|1.233934|2.066734|1.786476|1.420694|1.529720|1.665029|1.667491|1.531822|1.422044|9.141001|13.008102|3.283385|3.065458|2.903203|2.452372|2.408970|2.759215|4.723121|0.094393|3.624723|2.928720|4.095377|5.639667|8.925553|17.734346|8.913540|5.642584|4.954474|0.035182|0.036117|0.039242|0.035877|0.041935|0.049125|0.041986|0.058393|0.066707|0.059668|0.065614|0.075437|0.072931|0.098020|0.121848|0.080201|0.079706|0.112396|0.097979|0.215941|0.500000| |1.276362|1.205464|0.031443|1.203370|2.032715|1.735584|1.361336|1.463977|1.561961|1.536578|1.421899|1.344370|8.681289|12.160264|2.995704|2.939529|2.702670|2.228708|2.258459|2.528424|4.251989|0.091063|3.061721|2.618211|3.554977|4.944525|5.647762|8.921510|17.732857|8.915498|5.651025|0.034653|0.034992|0.038162|0.035098|0.040655|0.044403|0.038617|0.055828|0.058877|0.056111|0.063921|0.066512|0.069128|0.078672|0.099656|0.075474|0.069575|0.090287|0.090777|0.124293|0.214953|0.500000| |1.331740|1.260427|0.032747|1.277017|2.165254|1.857484|1.449733|1.580223|1.672211|1.606214|1.472788|1.405939|8.984866|13.291884|3.222969|3.293258|2.964153|2.456739|2.617762|2.951745|4.971209|0.114023|3.268529|2.832797|4.106077|5.635581|4.951328|5.643273|8.905423|17.734126|8.930222|0.036363|0.036076|0.039986|0.037947|0.044587|0.045918|0.039426|0.062309|0.063166|0.064541|0.076713|0.074364|0.083846|0.080731|0.101999|0.084378|0.071966|0.096310|0.111282|0.107477|0.124083|0.214844|0.500000| |1.439076|1.376317|0.035485|1.409916|2.376974|2.087126|1.646692|1.838138|1.972487|1.861221|1.666819|1.579799|9.889068|16.395432|3.993621|4.095978|3.706190|3.235030|3.711714|4.541043|8.082316|0.199103|4.457566|3.663930|7.029359|8.867110|5.633298|4.950207|5.651863|8.945943|17.672925|0.039045|0.038604|0.043520|0.042894|0.052290|0.053476|0.044106|0.077275|0.081694|0.088894|0.109605|0.107876|0.135455|0.106389|0.130678|0.107991|0.087368|0.141676|0.207267|0.123727|0.107504|0.124354|0.216266|0.500000| 1990.985280 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