Version2.2 2021-02-09T07:52:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(sc1S(=O)(=O)N2CCC[C@@H](C2)C(=O)Nc3nc4c(cc(cc4s3)F)F)Cl C10772081 RHF 6-31G(d) (6D,7F) c1cc(sc1S(=O)(=O)N2CCC[C@@H](C2)C(=O)Nc3nc4c(cc(cc4s3)F)F)Cl C01[X(C17H14Cl1F2N3O3S3)] 123 C1 479 O=C([C@H]1CCCN(C1)S(=O)(=O)c1ccc(s1)Cl)Nc1sc2c(n1)c(F)cc(c2)F O=C([C@H]1CCCN(C1)S(=O)(=O)c1ccc(s1)Cl)Nc1sc2c(n1)c(F)cc(c2)F Fc1cc(F)c2nc(NC(=O)[C@H]3CCCN(C3)[S](=O)(=O)c4sc(Cl)cc4)sc2c1 InChIKey=JTEDXLNFDALTKN-VIFPVBQESA-N InChI=1S/C17H14ClF2N3O3S3/c18-13-3-4-14(28-13)29(25,26)23-5-1-2-9(8-23)16(24)22-17-21-15-11(20)6-10(19)7-12(15)27-17/h3-4,6-7,9H,1-2,5,8H2,(H,21,22,24)/t9-/m0/s1 InChI=1/C17H14ClF2N3O3S3/c18-13-3-4-14(28-13)29(25,26)23-5-1-2-9(8-23)16(24)22-17-21-15-11(20)6-10(19)7-12(15)27-17/h3-4,6-7,9H,1-2,5,8H2,(H,21,22,24)/t9-/m0/s1/f/h22H c1cc(sc1S(=O)(=O)N2CCC[C@@H](C2)C(=O)Nc3nc4c(cc(cc4s3)F)F)Cl C01[X(C17H14Cl1F2N3O3S3)] 123 C01 479 O=C([C@H]1CCCN(C1)S(=O)(=O)c1ccc(s1)Cl)Nc1sc2c(n1)c(F)cc(c2)F O=C([C@H]1CCCN(C1)S(=O)(=O)C1=[CH][CH]=C(S1)Cl)NC1=N[C]2[C]([CH][C]([CH][C]2F)F)S1 F[C]1[CH][C](F)[C]2N=C(NC(=O)[C@H]3CCCN(C3)[S](=O)(=O)c4sc(Cl)cc4)S[C]2[CH]1 InChIKey=JTEDXLNFDALTKN-VIFPVBQESA-N InChI=1S/C17H14ClF2N3O3S3/c18-13-3-4-14(28-13)29(25,26)23-5-1-2-9(8-23)16(24)22-17-21-15-11(20)6-10(19)7-12(15)27-17/h3-4,6-7,9H,1-2,5,8H2,(H,21,22,24)/t9-/m0/s1 InChI=1/C17H14ClF2N3O3S3/c18-13-3-4-14(28-13)29(25,26)23-5-1-2-9(8-23)16(24)22-17-21-15-11(20)6-10(19)7-12(15)27-17/h3-4,6-7,9H,1-2,5,8H2,(H,21,22,24)/t9-/m0/s1/f/h22H 3338.6318255926 -2890.6576712 1-A 25442.3993 122 357 479 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.86249 -92.22695 -92.01365 -91.99892 -26.32561 -26.32321 -20.57210 -20.56650 -20.56577 -15.64217 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c1cc(sc1S(=O)(=O)N2CCC[C@@H](C2)C(=O)Nc3nc4c(cc(cc4s3)F)F)Cl C10772081 RHF 6-31G(d) (6D,10F) C1 476.985391 |X|Y|Z| 148.476117 50.005423 29.944850 60.580374 23 6 7 16 17 3 3 |36.858105| |13.311981|36.858105| |8.299391|14.164351|36.858105| |7.409313|7.393066|11.039881|388.023441| |14.137235|8.237268|7.797338|78.098104|36.858105| |6.888607|4.748487|4.560424|44.262145|10.826538|388.023441| |5.021066|3.947908|4.092496|42.544562|7.423984|94.941257|73.516695| |6.407674|4.345196|3.872769|32.536926|7.457443|94.939537|13.569999|73.516695| |5.258833|3.991238|3.894084|35.873501|6.956669|82.830467|13.755277|13.746858|53.358707| |4.239325|3.547595|3.703210|35.477835|5.550934|50.604948|11.708468|8.866381|17.684146|36.858105| |3.266183|2.821363|2.889447|25.428669|3.906985|34.569712|8.226394|7.053781|10.653011|12.490598|36.858105| |3.183701|2.757201|2.731647|22.547210|3.581113|30.080552|6.634305|6.650959|9.040214|7.544860|12.461963|36.858105| |3.615738|2.991951|2.839227|22.915648|3.953185|34.705563|7.031617|8.278295|10.663672|6.508367|7.561447|12.367806|36.858105| |3.322983|2.737878|2.601068|21.157695|3.657676|34.098633|7.126619|8.533655|9.715539|5.773993|6.865754|8.846505|17.541951|0.500000| |5.094332|3.909142|3.611504|29.625619|5.696397|50.945723|8.882628|11.640963|17.730935|7.722951|6.522204|7.545048|12.442565|0.248127|36.858105| |3.221325|2.755071|2.564053|19.566991|3.302284|26.538001|5.478023|6.686807|6.875089|4.422487|4.942576|7.617334|12.558850|0.246980|7.635973|36.858105| |3.359176|2.933377|2.692078|19.829508|3.318058|24.912834|5.108013|6.248218|6.138535|4.011338|4.205280|5.980340|7.973180|0.164696|6.752970|15.914409|73.516695| |2.669314|2.322299|2.176102|16.536290|2.729918|22.135964|4.757562|5.714110|5.393771|3.574708|4.133936|5.847922|7.828402|0.209378|5.203137|13.936642|15.089616|53.358707| |2.340007|2.085266|1.949506|14.471142|2.342818|18.338235|4.008584|4.769799|4.234665|2.865692|3.222393|4.244023|5.057593|0.135805|3.901147|7.753135|11.964043|18.775245|36.858105| |2.057179|1.847238|1.739422|12.941685|2.069496|16.286604|3.640422|4.253590|3.669551|2.515454|2.843193|3.559393|4.046321|0.114748|3.214399|5.318950|8.283484|11.309406|15.021503|53.358707| |1.869520|1.706522|1.605510|11.757824|1.856956|14.264170|3.209849|3.722858|3.134409|2.167648|2.396352|2.914320|3.221049|0.089389|2.704848|4.112834|6.963281|7.438800|8.753833|18.756881|36.858105| |1.654087|1.521758|1.439598|10.534993|1.646070|12.619203|2.883181|3.292862|2.722666|1.899490|2.090511|2.459626|2.657663|0.074888|2.283295|3.196125|5.419417|5.470730|5.428029|10.502017|13.703826|36.858105| |1.531751|1.425481|1.348834|9.768078|1.513023|11.419082|2.618678|2.973065|2.430085|1.703435|1.848295|2.143043|2.290543|0.063755|2.021854|2.716866|4.752408|4.403373|4.171029|7.001726|7.927690|13.895914|36.858105| |1.568908|1.470482|1.385884|9.926513|1.535052|11.413289|2.600480|2.965386|2.423585|1.697637|1.821669|2.122412|2.271628|0.062022|2.034929|2.735912|4.950556|4.298373|4.095081|6.282186|6.929072|8.030682|13.707698|36.858105| |1.741976|1.629647|1.526954|10.887033|1.694243|12.521571|2.818784|3.250361|2.684152|1.870230|2.000646|2.376432|2.572842|0.068955|2.300731|3.215011|5.989077|5.013810|4.992159|7.097097|7.814184|6.812367|7.840577|13.892571|36.858105| |1.926446|1.775514|1.660347|11.971414|1.886474|14.160337|3.158374|3.683554|3.096696|2.140426|2.321563|2.835862|3.134359|0.083938|2.710758|4.115430|7.514183|6.833236|7.840992|11.038715|13.712600|7.986086|6.917722|8.115945|13.703018|36.858105| |2.310684|2.108192|1.953534|14.062734|2.250178|16.791270|3.655352|4.345994|3.767928|2.570431|2.770471|3.539700|4.058300|0.103271|3.471449|5.986990|11.986331|9.376619|10.838002|9.995272|7.432894|4.897960|4.247193|4.721402|6.730138|10.893944|388.023441| |1.442851|1.365546|1.289819|9.176387|1.406866|10.358053|2.374464|2.684831|2.173315|1.529669|1.626120|1.864290|1.975670|0.053855|1.802835|2.325401|4.246260|3.541797|3.206931|4.753865|4.673665|5.335790|8.188171|14.356011|8.197535|5.342274|26.302991|97.533100| |1.585847|1.453873|1.382737|10.216271|1.593132|12.372054|2.857422|3.229606|2.660946|1.862828|2.067147|2.391583|2.563299|0.073970|2.191096|2.968189|4.895387|5.094347|4.659996|9.098612|8.137873|14.433635|8.193757|5.320304|4.628037|5.303178|27.688896|9.215771|97.533100| |4.807581|6.959672|11.097571|45.417775|4.616165|23.275946|5.530723|5.111794|4.021646|2.945878|2.419917|2.300182|2.325584|0.059593|2.790242|2.151750|4.033268|2.540517|1.705031|2.093546|1.438604|1.302598|1.232323|1.270351|1.391766|1.493259|12.299218|2.685077|2.814559|448.794386| |17.767784|8.587501|5.755530|37.579988|8.934216|45.176517|8.040619|12.570489|6.819507|3.870167|3.114930|3.130927|3.717544|0.096088|5.231350|3.397609|6.313425|3.847841|2.485533|2.964116|1.977776|1.743004|1.611216|1.651757|1.839565|2.041166|17.477203|3.407306|3.749009|31.109422|0.500000| |8.575337|17.773968|8.913159|37.519607|5.727634|27.328309|5.795814|6.587673|4.567058|3.008151|2.487382|2.481684|2.700679|0.068926|3.409454|2.568126|4.932232|2.984479|2.004507|2.424288|1.664590|1.488901|1.405331|1.459057|1.618479|1.746837|14.677000|3.065526|3.185190|50.943672|0.200390|0.500000| |4.453607|3.881955|4.168264|39.756677|5.724428|43.015563|9.708144|7.788183|12.311659|17.491765|8.827052|6.754361|5.689647|0.132753|6.946331|4.234269|7.235187|4.579625|2.764700|3.275587|2.107259|1.843796|1.669505|1.681929|1.864808|2.117382|18.261750|3.426415|4.025517|26.623991|0.109308|0.090712|0.500000| |3.977651|3.389422|3.647921|36.932985|5.369315|49.776302|14.237666|8.460643|12.469869|17.678396|8.855042|5.509683|4.905478|0.130124|5.644033|3.578983|5.829652|4.130820|2.499220|3.053905|1.955049|1.739525|1.569259|1.557765|1.697881|1.920858|16.017427|3.180844|3.870755|23.614325|0.099433|0.079569|0.300703|0.500000| |2.907589|2.600846|2.722236|23.792901|3.436067|28.484804|7.100576|5.868962|7.693659|8.898319|17.552040|8.837182|5.501777|0.140054|4.896491|4.101698|6.472240|4.841956|2.894988|3.534518|2.229805|1.968801|1.756358|1.733235|1.892225|2.168201|18.093058|3.505656|4.386906|18.866602|0.076148|0.064191|0.216217|0.211548|0.500000| |3.019255|2.589276|2.629959|23.046045|3.594220|33.601857|8.354228|7.107338|9.549270|8.913031|17.550130|8.834666|6.776639|0.201315|5.693115|4.522818|6.662595|5.483496|3.141007|3.870978|2.375239|2.094302|1.839155|1.789972|1.943283|2.255930|18.690748|3.591426|4.735629|17.780197|0.081301|0.063845|0.174041|0.218519|0.302291|0.500000| |3.226431|2.867212|2.858401|23.084192|3.562224|27.755363|6.090112|6.089674|7.863741|6.761435|8.830288|17.530091|8.853837|0.174019|6.810719|7.105696|11.448780|7.142612|4.064504|4.569689|2.836239|2.387299|2.112137|2.127619|2.410291|2.846573|25.837566|4.228905|5.133140|19.515051|0.086982|0.072004|0.197564|0.138810|0.215283|0.173419|0.500000| |2.705425|2.385835|2.364658|19.163589|2.984664|24.800834|5.658297|5.680837|6.749185|5.498708|8.823575|17.550786|8.773506|0.213600|5.491267|6.898094|9.452229|8.441325|4.547771|5.330356|3.144579|2.657072|2.283439|2.230948|2.476843|2.982843|25.744450|4.376181|5.875597|16.369059|0.074646|0.060592|0.138733|0.123606|0.210764|0.214828|0.302886|0.500000| |5.400528|3.976350|3.508673|27.621708|5.603090|50.291512|8.450583|14.141307|12.475477|5.639582|4.902345|5.503892|8.845643|0.217374|17.670493|6.908447|11.174296|6.877306|3.895847|4.398530|2.735080|2.311885|2.049733|2.064133|2.332786|2.743861|24.820270|4.114475|4.984195|21.650855|0.168783|0.097956|0.142737|0.127474|0.107923|0.128070|0.139723|0.123283|0.500000| |5.497636|4.370327|4.013640|31.593682|5.847859|43.002515|7.827815|9.525266|12.291913|6.945025|5.732167|6.803482|8.837866|0.174458|17.553474|7.060308|13.175233|6.428752|3.730722|4.139011|2.625490|2.212487|1.985925|2.030167|2.320506|2.704750|25.163973|4.071080|4.710370|24.725846|0.151626|0.105803|0.205853|0.142549|0.128775|0.132023|0.200824|0.139374|0.301196|0.500000| |2.538030|2.199724|2.079922|16.057759|2.641093|22.076880|4.840195|5.712173|5.365613|3.577911|4.269111|5.780888|7.448573|0.235128|4.870042|9.270638|10.831474|26.004808|9.537363|10.748071|5.054361|3.928817|3.115370|2.945042|3.300540|4.347044|37.310218|5.504213|8.686610|14.345488|0.074303|0.057381|0.090824|0.085727|0.101364|0.121381|0.134938|0.179762|0.131419|0.117818|0.500000| |1.415845|1.322485|1.255894|9.099844|1.401368|10.572229|2.444501|2.750135|2.230350|1.570123|1.699357|1.939579|2.054726|0.057564|1.830173|2.378256|4.143453|3.791396|3.429630|5.646656|5.638701|8.942901|17.765315|8.880953|5.614891|4.979067|24.380436|16.691385|16.601751|9.258539|0.041257|0.036245|0.042692|0.040494|0.045096|0.047213|0.052968|0.057370|0.051527|0.049839|0.075823|0.500000| |1.743840|1.647277|1.539987|10.858426|1.681670|12.240522|2.750525|3.167278|2.605882|1.818971|1.921895|2.269198|2.445193|0.064707|2.233216|3.033903|5.831100|4.527289|4.285221|5.738240|5.569436|4.923916|5.610562|8.953152|17.757984|8.779266|43.737578|16.682453|8.260804|11.333460|0.051094|0.045771|0.050881|0.045895|0.050686|0.051427|0.064851|0.064809|0.062881|0.063510|0.082147|0.123990|0.500000| 2887.875583 -13514.009018 4658.040588 -261.196913 -6229.289759 3338.632066 -2890.657694 2.000963 40B3C7FFFFFFFFF3 44D7BF0A15FF4F99 4458EA0230426CB1 41E89978BD000001 4074800000000000 43E62F32EFAE5899