Version2.1 2021-01-07T01:06:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)CN(CC=C)S(=O)(=O)c4ccc(cc4)F C16509208 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)CN(CC=C)S(=O)(=O)c4ccc(cc4)F C01[X(C25H25F1N2O3S2)] 168 C1 553 C=CCN(S(=O)(=O)c1ccc(cc1)F)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C)ccs2 C=CCN(S(=O)(=O)c1ccc(cc1)F)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C)ccs2 Cc1ccc(cc1)[C@H]2N(CCc3sccc23)C(=O)CN(CC=C)[S](=O)(=O)c4ccc(F)cc4 InChIKey=ZNEQKKLQXWITSD-RUZDIDTESA-N InChI=1S/C25H25FN2O3S2/c1-3-14-27(33(30,31)21-10-8-20(26)9-11-21)17-24(29)28-15-12-23-22(13-16-32-23)25(28)19-6-4-18(2)5-7-19/h3-11,13,16,25H,1,12,14-15,17H2,2H3/t25-/m1/s1 InChI=1/C25H25FN2O3S2/c1-3-14-27(33(30,31)21-10-8-20(26)9-11-21)17-24(29)28-15-12-23-22(13-16-32-23)25(28)19-6-4-18(2)5-7-19/h3-11,13,16,25H,1,12,14-15,17H2,2H3/t25-/m1/s1 Cc1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)CN(CC=C)S(=O)(=O)c4ccc(cc4)F C01[X(C25H25F1N2O3S2)] 168 C01 553 C=CCN(S(=O)(=O)c1ccc(cc1)F)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C)ccs2 C=CCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)F)CC(=O)N1CCC2=[C]([CH]=CS2)[C@H]1[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)[C@H]2N(CCc3sccc23)C(=O)CN(CC=C)[S](=O)(=O)[C]4[CH][CH][C](F)[CH][CH]4 InChIKey=ZNEQKKLQXWITSD-RUZDIDTESA-N InChI=1S/C25H25FN2O3S2/c1-3-14-27(33(30,31)21-10-8-20(26)9-11-21)17-24(29)28-15-12-23-22(13-16-32-23)25(28)19-6-4-18(2)5-7-19/h3-11,13,16,25H,1,12,14-15,17H2,2H3/t25-/m1/s1 InChI=1/C25H25FN2O3S2/c1-3-14-27(33(30,31)21-10-8-20(26)9-11-21)17-24(29)28-15-12-23-22(13-16-32-23)25(28)19-6-4-18(2)5-7-19/h3-11,13,16,25H,1,12,14-15,17H2,2H3/t25-/m1/s1 3772.1722648802 -2189.1032101 1-A 19180.9957 127 426 553 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 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-2188.610303 -2188.581285 -2188.580341 -2188.677251 3.250377D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE Cc1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)CN(CC=C)S(=O)(=O)c4ccc(cc4)F C16509208 RHF 6-31G(d) (6D,10F) C1 484.129065 |X|Y|Z| 61.636741 50.328509 113.353330 70.582332 25 6 7 16 21 2 2 |36.858105| |12.607964|36.858105| |7.534406|13.757906|36.858105| |5.002265|7.889147|13.716731|36.858105| |4.404781|6.769865|7.900922|13.780593|36.858105| |5.015100|7.886530|6.917453|8.003445|13.688038|36.858105| |7.549361|13.666880|8.005340|6.920715|7.902862|13.806015|36.858105| |3.255158|4.387992|4.995205|7.529952|12.466505|7.489455|4.992753|36.858105| |3.040287|3.985231|4.817927|7.422123|8.971400|5.599729|4.201678|17.582051|0.500000| |2.935652|3.786643|4.089256|5.436211|7.664052|6.148869|4.372154|12.599437|0.249531|36.858105| |2.871461|3.606425|3.960422|5.022545|5.993275|4.971366|3.935735|7.312821|0.187103|13.208732|36.858105| |2.527808|3.039074|3.193264|3.768105|4.384282|4.026929|3.345908|5.083763|0.129977|8.228653|14.202375|36.858105| |2.319444|2.756200|2.793357|3.246829|3.954229|3.868736|3.161189|4.733335|0.114846|7.451217|7.452205|11.008620|388.023441| |2.604390|3.227895|3.310335|4.066615|5.464993|5.155055|3.826524|7.567835|0.162655|14.199024|8.224962|7.712270|78.193303|36.858105| |2.453350|2.992617|3.002488|3.598062|4.801969|4.794202|3.604014|6.377759|0.138908|7.651758|5.089564|4.821412|47.177015|12.738610|36.858105| |2.447733|3.009784|3.121766|3.861286|5.103027|4.680377|3.515646|7.467511|0.168378|6.844205|4.553615|4.001576|33.401810|7.800070|12.503982|36.858105| |2.899988|3.735820|4.007554|5.323081|7.661708|6.208687|4.357228|12.882781|0.253534|7.713986|4.966253|3.998086|29.829275|6.755840|7.668302|12.989546|53.358707| |2.842522|3.588097|3.929376|5.073274|6.290391|5.146984|3.972860|7.954299|0.206488|5.149404|3.846473|3.173231|22.986407|4.557014|5.093521|7.765966|18.956590|36.858105| |3.037524|3.860953|4.486886|5.951769|6.489158|4.951995|4.018188|7.217663|0.215764|4.626186|3.700664|3.000693|20.705493|3.891416|4.026373|5.392816|11.534046|15.878169|73.516695| |2.452250|2.943251|3.088205|3.664861|4.302597|3.947994|3.258903|4.996674|0.131060|3.858267|3.030205|2.641968|19.878080|3.731655|4.483879|6.644346|10.460949|12.430385|14.237504|36.858105| |2.363952|2.760874|2.912901|3.327935|3.637074|3.360681|2.940528|3.918166|0.107640|3.097149|2.565637|2.254044|16.545994|2.946295|3.355155|4.433446|6.975858|7.700572|12.483557|13.191736|53.358707| |2.574140|2.956736|3.045315|3.323328|3.543419|3.413709|3.120705|3.520730|0.094911|2.812540|2.377664|2.097214|15.254742|2.663949|2.977751|3.669435|5.875235|5.911788|10.500797|7.605628|17.693759|36.858105| |2.395202|2.678195|2.650845|2.812691|3.049785|3.098168|2.891007|3.010524|0.079196|2.522105|2.147657|1.938217|14.393832|2.468548|2.819219|3.332307|4.993266|4.507248|7.517420|5.899162|10.384226|12.648501|36.858105| |2.193733|2.377948|2.340232|2.423630|2.563093|2.616685|2.516464|2.504976|0.066712|2.152521|1.876715|1.712969|12.654575|2.112198|2.369133|2.712867|3.986923|3.460643|5.965591|4.239221|7.238092|7.635209|14.468315|36.858105| |1.999203|2.275932|2.422466|2.729531|2.886212|2.650440|2.370406|3.156175|0.089990|2.619746|2.243162|2.004019|14.647397|2.514068|2.806576|3.588393|5.263054|5.141593|8.890352|7.114426|15.852619|7.104199|5.400113|4.481383|388.023441| |1.836528|2.045362|2.131524|2.334248|2.459457|2.331861|2.132784|2.619888|0.073335|2.244709|1.950832|1.773674|13.075948|2.193767|2.460219|3.008590|4.273342|3.897765|6.684572|5.235942|10.299801|6.243440|5.681621|5.174589|94.670552|73.516695| |1.885593|2.160848|2.315603|2.661133|2.855210|2.582160|2.266362|3.283854|0.095017|2.780176|2.368862|2.126609|15.679255|2.696338|3.025643|3.975079|5.530620|5.159013|8.495747|6.858615|10.573634|4.983857|4.108318|3.466467|94.491035|13.690198|73.516695| |2.017779|2.273419|2.480580|2.762420|2.773141|2.494239|2.284202|2.941522|0.086914|2.429991|2.144308|1.899270|13.460380|2.265548|2.418916|2.981978|4.556076|4.363792|8.562773|4.923474|9.587711|5.832133|4.283438|3.827726|76.489412|13.182996|12.924953|36.858105| |1.834777|2.018794|2.175730|2.355952|2.339046|2.148264|2.011518|2.431442|0.071138|2.067024|1.859032|1.669977|11.833592|1.946600|2.066841|2.464058|3.677417|3.335630|6.426699|3.724538|6.781724|4.664489|3.778495|3.640854|49.743549|11.858902|9.297064|13.740276|36.858105| |1.783927|1.939267|2.108729|2.253179|2.183462|1.997512|1.896889|2.238131|0.066174|1.920314|1.760076|1.582217|11.055939|1.792915|1.867153|2.182312|3.274004|2.892004|5.700737|3.059475|5.213920|3.732131|3.095999|3.037087|33.720800|7.993004|7.035780|7.946924|13.756963|36.858105| |1.893293|2.069572|2.300806|2.471626|2.339344|2.098101|1.992689|2.389199|0.072095|2.032711|1.880295|1.673204|11.502823|1.865606|1.908936|2.228950|3.408365|3.006121|6.149005|3.023029|4.976395|3.534178|2.864658|2.741270|30.108272|6.661676|6.605686|6.978805|8.026592|13.830846|36.858105| |2.094888|2.344035|2.667884|2.949134|2.767638|2.412084|2.253442|2.860025|0.088426|2.370001|2.173951|1.901597|12.959891|2.136329|2.170680|2.582317|4.058007|3.675799|7.891736|3.548226|5.780305|3.945943|3.054495|2.808718|33.614975|6.828779|7.539823|7.957139|6.845906|7.871403|13.789922|36.858105| |2.176585|2.485799|2.803963|3.186612|3.102261|2.688930|2.450387|3.295412|0.101276|2.660643|2.366751|2.058095|14.253040|2.409046|2.501222|3.086202|4.906675|4.737119|10.223816|4.719503|8.171004|5.091979|3.698909|3.262471|49.278594|8.794587|10.544330|13.704033|7.887701|6.834038|8.017051|13.798557|36.858105| |1.796853|1.933572|2.150084|2.269365|2.117849|1.910277|1.839140|2.137893|0.064475|1.850756|1.742889|1.560542|10.637922|1.697916|1.716618|1.964532|2.982543|2.551523|5.176337|2.521631|3.994507|2.893958|2.430312|2.361577|23.259075|5.317103|5.283365|4.698167|5.321401|8.190179|14.376441|8.185132|5.321856|97.533100| |17.543331|8.836625|5.849253|4.280410|3.950000|4.604103|6.737916|3.015591|0.077687|2.831986|2.824887|2.544062|16.598780|2.553737|2.384262|2.321515|3.651607|2.572949|4.784097|2.244491|2.914423|2.299955|2.176002|2.004174|13.018311|3.008885|3.102244|1.830335|1.672668|1.625272|1.715852|1.886170|1.959767|3.678316|0.500000| |17.540310|8.837399|5.894134|4.301087|3.951892|4.584073|6.678312|3.009704|0.077843|2.691608|2.575722|2.293721|15.353756|2.438090|2.359032|2.372778|3.795443|2.785827|5.255581|2.464189|3.280353|2.691580|2.546665|2.355362|14.418968|3.350006|3.354513|2.038944|1.867002|1.808786|1.899793|2.080199|2.168216|4.045280|0.302280|0.500000| |17.578654|8.836971|7.226842|4.736098|3.943430|4.168313|5.566460|3.008508|0.080419|2.710676|2.701046|2.375940|15.285442|2.387751|2.237168|2.257879|3.629876|2.654425|5.142765|2.294757|3.055953|2.434508|2.240322|2.072654|13.732106|3.152012|3.238011|1.987535|1.820112|1.793402|1.922734|2.122456|2.165235|4.153374|0.301792|0.301867|0.500000| |6.970461|8.927359|17.701979|8.935688|5.641238|4.973983|5.667702|4.087095|0.114883|3.451331|3.450376|2.846054|17.597870|2.847474|2.596105|2.712913|4.601236|3.403625|7.019671|2.755493|3.634811|2.800946|2.437527|2.192706|16.223804|3.591762|3.866301|2.397840|2.133065|2.106079|2.327485|2.682814|2.736039|4.977009|0.150825|0.152702|0.221387|0.500000| |4.087680|5.635309|8.930940|17.714339|8.940204|5.670475|4.976910|6.998257|0.229474|5.100361|4.886547|3.645720|21.940471|3.797496|3.349061|3.694069|6.808527|4.967523|10.982078|3.583218|4.505253|3.218808|2.675501|2.321807|19.881478|4.190539|4.905718|2.910856|2.466073|2.385857|2.675532|3.268356|3.478349|5.541466|0.099115|0.099848|0.112977|0.216774|0.500000| |4.099077|5.632184|4.975099|5.671624|8.900034|17.716245|8.966812|6.947198|0.140340|6.330214|4.831046|4.120788|30.513012|5.953643|5.897617|5.338212|8.896900|5.069082|8.028573|4.080536|4.563931|3.352605|3.146539|2.639818|18.777740|4.169187|4.624273|2.410530|2.080919|1.914464|1.983294|2.257791|2.542852|4.049443|0.108790|0.108102|0.096030|0.107880|0.124363|0.500000| |7.010774|8.899646|5.671368|4.974643|5.636227|8.959616|17.689858|4.080223|0.096489|3.762481|3.420983|3.045776|21.147347|3.484426|3.374156|3.206045|5.124212|3.449029|6.050730|2.975915|3.681707|2.903490|2.793428|2.467333|15.662198|3.591129|3.734774|2.101017|1.874689|1.765406|1.832940|2.039998|2.211898|3.820984|0.192297|0.188903|0.140484|0.124293|0.107894|0.217363|0.500000| |3.017894|3.793509|4.378411|5.600719|5.955443|4.711177|3.911835|6.566621|0.186850|8.559566|17.744546|8.929227|37.680576|5.727337|4.067836|3.874741|6.015978|3.642723|6.542258|2.854434|3.380367|2.325489|2.077500|1.828491|15.564479|3.378973|4.070693|2.144772|1.865847|1.787742|1.933993|2.247381|2.406230|4.065916|0.081895|0.073910|0.080447|0.108059|0.158489|0.119807|0.092769|0.500000| |2.367709|2.768398|2.900088|3.303619|3.653622|3.411452|2.971189|4.028207|0.106778|5.681298|8.785205|17.789940|55.256931|5.420027|3.828407|3.274200|4.459373|2.711521|4.638182|2.305711|2.734170|1.885074|1.751936|1.566476|12.884546|2.877340|3.406354|1.735902|1.543191|1.474202|1.560815|1.759297|1.878735|3.305785|0.066961|0.059544|0.062520|0.073465|0.089885|0.095589|0.076214|0.204093|0.500000| |2.603361|3.167994|3.061841|3.558600|4.795678|5.282804|3.972789|5.644984|0.121600|6.283090|4.473013|4.269505|40.233763|8.896242|17.533393|8.828187|9.184116|4.779198|6.799418|4.339630|4.499018|3.041757|2.959281|2.482067|19.265553|4.303388|5.030466|2.333011|2.011962|1.817017|1.846271|2.080246|2.386263|3.743462|0.070648|0.070244|0.064848|0.072810|0.089275|0.198131|0.106346|0.102443|0.096904|0.500000| |2.160076|2.562258|2.567440|3.000431|3.780992|3.781234|3.010582|4.794917|0.112889|5.721612|4.305855|4.354973|45.259861|8.878083|17.562107|8.928799|7.627333|4.179010|6.038263|3.934921|4.126137|2.679102|2.583750|2.207343|18.701630|4.166367|5.126569|2.253187|1.948701|1.761094|1.787442|2.009133|2.300178|3.630872|0.058760|0.058021|0.055215|0.062951|0.079107|0.124698|0.079889|0.097549|0.099560|0.302785|0.500000| |2.321117|2.795315|2.845135|3.392570|4.311572|4.163247|3.261497|5.553650|0.131602|4.997387|3.641479|3.298574|27.518179|5.648128|8.948518|17.669410|12.442484|7.279394|8.889661|7.867275|6.741726|4.021476|3.777086|3.017761|27.977759|5.956806|7.697088|3.098634|2.566284|2.231899|2.235099|2.552460|3.087936|4.399813|0.061061|0.063614|0.059405|0.069388|0.089832|0.132886|0.084631|0.088804|0.077444|0.219389|0.213262|0.500000| |2.221964|2.688546|2.847646|3.518845|4.379874|3.873523|3.030507|6.473144|0.164835|6.272185|4.457228|3.969805|32.584708|6.930491|8.913385|17.524641|12.307270|6.614659|8.830376|5.838852|5.619937|3.332226|2.994589|2.489505|25.403441|5.264788|7.443677|2.995358|2.472081|2.196901|2.253622|2.620416|3.125723|4.472347|0.058690|0.059556|0.057831|0.070249|0.097325|0.117074|0.076802|0.106336|0.091197|0.174294|0.221679|0.302681|0.500000| |2.491040|2.971372|3.004758|3.470861|4.180601|4.108941|3.398156|4.651885|0.115803|3.751043|2.935878|2.606240|20.116705|3.772970|4.763579|6.646392|9.630141|8.876711|10.903866|17.569060|12.507225|7.162718|6.596887|4.562993|39.650771|8.334448|9.333123|4.023421|3.238880|2.705094|2.645058|3.010905|3.800913|5.068444|0.063794|0.070324|0.063779|0.073734|0.091210|0.123213|0.088267|0.075816|0.063165|0.135761|0.115879|0.243869|0.150133|0.500000| |2.187455|2.589045|2.726520|3.229300|3.750436|3.423685|2.845678|4.561353|0.122808|3.730646|2.954298|2.619840|20.029048|3.712459|4.535421|6.952643|9.218162|8.861710|11.134322|17.681146|12.569727|5.642460|4.765724|3.671919|50.879302|9.317245|15.203190|4.715037|3.610753|2.959785|2.905177|3.377535|4.453829|5.474280|0.056338|0.060624|0.057289|0.068467|0.089498|0.099478|0.072883|0.076619|0.063656|0.116748|0.115399|0.238039|0.187547|0.303711|0.500000| |2.454866|2.759340|2.880616|3.085718|3.157878|3.004696|2.819346|3.108561|0.086077|2.520679|2.184038|1.932282|13.861486|2.368053|2.583376|3.115222|4.933709|4.793724|9.144385|5.646826|12.451591|17.618787|8.933554|7.285462|49.657393|11.460410|8.350376|6.869314|5.724569|4.503202|4.151954|4.502725|5.710497|7.473456|0.060731|0.071426|0.065666|0.075513|0.084734|0.080605|0.072904|0.060143|0.048743|0.072608|0.065337|0.092580|0.080775|0.143315|0.127780|0.500000| |3.012688|3.550878|3.657461|3.992972|4.257881|4.105989|3.752560|4.026474|0.106871|3.109249|2.610054|2.266228|16.283204|2.881362|3.167906|3.865767|6.597179|6.716549|12.590682|7.236859|12.629546|17.583755|8.887589|6.030346|38.820176|8.298792|7.593891|4.942950|3.987406|3.383967|3.355942|3.849320|4.807656|6.319958|0.073399|0.087737|0.078342|0.091631|0.104788|0.108995|0.094998|0.071281|0.056273|0.090842|0.077312|0.113934|0.095257|0.193292|0.144497|0.305227|0.500000| |2.401416|2.706762|2.634361|2.813926|3.151137|3.285991|3.015142|3.142171|0.080635|2.667673|2.239560|2.035614|15.414609|2.667809|3.138999|3.684135|5.355473|4.632753|7.289921|6.218308|9.196839|8.619545|17.668583|9.202381|33.888440|8.677769|6.971368|3.682715|3.228178|2.694527|2.533211|2.726022|3.278749|4.904889|0.061282|0.070695|0.061560|0.066335|0.073340|0.095745|0.082013|0.059342|0.050817|0.093503|0.079884|0.120083|0.089661|0.221764|0.140050|0.171891|0.203488|0.500000| |2.128739|2.283425|2.276026|2.340083|2.417531|2.429086|2.361013|2.353494|0.063723|2.020990|1.784443|1.625502|11.860345|1.961531|2.160354|2.469801|3.663615|3.198592|5.707719|3.786141|6.663983|6.926998|9.092646|17.698490|31.462358|9.241315|5.970134|4.073369|4.062872|3.405273|3.005776|2.999467|3.417412|5.810799|0.053783|0.063434|0.056635|0.060142|0.063038|0.066969|0.063835|0.048760|0.041519|0.062138|0.056022|0.074833|0.063943|0.107820|0.092525|0.218695|0.153842|0.173897|0.500000| |2.064771|2.209337|2.144027|2.201902|2.341295|2.430421|2.356509|2.288606|0.060531|2.008869|1.761910|1.626719|12.119527|1.997780|2.249798|2.518346|3.613096|3.025628|5.144582|3.648604|5.799148|5.476446|9.108322|17.719372|26.462450|7.685276|5.391697|3.186643|3.081160|2.630413|2.386523|2.427558|2.766286|4.714479|0.053016|0.061802|0.053989|0.055829|0.058317|0.068985|0.065295|0.047481|0.041485|0.066080|0.058857|0.078128|0.064190|0.111845|0.090354|0.143487|0.129930|0.219730|0.289278|0.500000| |1.729005|1.887887|2.002461|2.150897|2.163311|2.021797|1.899370|2.247397|0.064749|1.937893|1.740945|1.579780|11.319360|1.851496|1.987848|2.350049|3.432872|3.058766|5.695387|3.531876|6.383251|4.473295|3.871425|3.871660|47.724718|13.975359|8.853596|8.934450|17.769065|8.907952|5.682113|4.942054|5.632977|9.613830|0.044056|0.049166|0.047395|0.054280|0.061704|0.055014|0.049713|0.048186|0.040618|0.054094|0.052510|0.069036|0.065240|0.087672|0.096200|0.149726|0.103422|0.091596|0.121528|0.091812|0.500000| |1.654921|1.775444|1.911721|2.015798|1.953942|1.809444|1.734782|1.989930|0.058373|1.733645|1.601937|1.452865|10.170824|1.630290|1.695914|1.952550|2.892268|2.498934|4.846312|2.648171|4.402528|3.219731|2.789974|2.815213|27.792866|6.980984|5.946582|5.634210|8.854322|17.750220|8.958346|5.631296|4.934715|16.740450|0.042103|0.046771|0.046328|0.053284|0.058878|0.048349|0.045223|0.045180|0.037818|0.046046|0.044717|0.055586|0.054538|0.066463|0.071563|0.106303|0.081537|0.067939|0.088477|0.068967|0.212361|0.500000| 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