Version2.2 2021-02-22T18:23:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)C(F)(F)F)NC(=O)CSc2nnc(n2CC(=O)N)c3cccs3 C12805438 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)C(F)(F)F)NC(=O)CSc2nnc(n2CC(=O)N)c3cccs3 C01[X(C17H14F3N5O2S2)] 123 C1 471 O=C(Nc1ccccc1C(F)(F)F)CSc1nnc(n1CC(=O)N)c1cccs1 O=C(Nc1ccccc1C(F)(F)F)CSc1nnc(n1CC(=O)N)c1cccs1 NC(=O)Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1c3sccc3 InChIKey=YNTFCWKEEHUXLN-UHFFFAOYSA-N InChI=1S/C17H14F3N5O2S2/c18-17(19,20)10-4-1-2-5-11(10)22-14(27)9-29-16-24-23-15(12-6-3-7-28-12)25(16)8-13(21)26/h1-7H,8-9H2,(H2,21,26)(H,22,27) InChI=1/C17H14F3N5O2S2/c18-17(19,20)10-4-1-2-5-11(10)22-14(27)9-29-16-24-23-15(12-6-3-7-28-12)25(16)8-13(21)26/h1-7H,8-9H2,(H2,21,26)(H,22,27)/f/h22H,21H2 c1ccc(c(c1)C(F)(F)F)NC(=O)CSc2nnc(n2CC(=O)N)c3cccs3 C01[X(C17H14F3N5O2S2)] 123 C01 471 O=C(Nc1ccccc1C(F)(F)F)CSc1nnc(n1CC(=O)N)c1cccs1 O=C(N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)CS[C]1[N][N][C](N1CC(=O)N)C1=[CH][CH]=[CH]S1 NC(=O)CN1[C]([N][N][C]1c2sccc2)SCC(=O)N[C]3[CH][CH][CH][CH][C]3C(F)(F)F InChIKey=YNTFCWKEEHUXLN-UHFFFAOYSA-N InChI=1S/C17H14F3N5O2S2/c18-17(19,20)10-4-1-2-5-11(10)22-14(27)9-29-16-24-23-15(12-6-3-7-28-12)25(16)8-13(21)26/h1-7H,8-9H2,(H2,21,26)(H,22,27) InChI=1/C17H14F3N5O2S2/c18-17(19,20)10-4-1-2-5-11(10)22-14(27)9-29-16-24-23-15(12-6-3-7-28-12)25(16)8-13(21)26/h1-7H,8-9H2,(H2,21,26)(H,22,27)/f/h22H,21H2 2958.9591613816 -2167.2342567 1-A 21251.0609 113 358 471 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97737 -91.97359 -26.35148 -26.35045 -26.34425 -20.55710 -20.55148 -15.64628 -15.61986 -15.60796 -15.57706 -15.57597 -11.51680 -11.38314 -11.37730 -11.33264 -11.31555 -11.31292 -11.31243 -11.28791 -11.27667 -11.26963 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10659 0.10883 0.12292 0.15311 0.17121 0.18171 0.18611 0.19295 0.21117 0.21574 0.23121 0.23754 0.24160 0.25217 0.25586 0.26582 0.27487 0.27714 0.29281 0.29593 0.29945 0.31040 0.31364 0.31980 0.33002 0.33294 0.34035 0.35201 0.36385 0.36409 0.38638 0.39768 0.40625 0.41687 0.43113 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C12805438 RHF 6-31G(d) (6D,10F) C1 441.054103 |X|Y|Z| 134.531566 52.664324 19.462017 51.662591 20 6 7 16 14 4 2 |36.858105| |13.777688|36.858105| |7.916719|13.765002|36.858105| |6.828043|7.931437|13.729429|36.858105| |7.921846|6.894029|7.930015|13.619259|36.858105| |13.778455|7.986022|6.882764|7.898142|13.746673|36.858105| |5.047510|4.464167|5.028240|7.549892|12.661647|7.635785|36.858105| |4.681487|3.878024|4.010790|5.230758|8.112026|7.089872|14.452628|97.533100| |4.122281|3.853825|4.464821|6.448816|8.096052|5.535568|14.264388|20.130375|97.533100| |4.170810|3.877984|4.453899|6.368375|8.106194|5.615344|14.386225|20.146829|20.169016|97.533100| |4.534753|5.149006|7.816645|13.497920|7.837159|5.150727|6.641319|10.274961|15.057186|14.410863|53.358707| |3.705258|4.346854|6.298141|7.697994|5.217328|3.937592|4.661449|7.941957|10.502498|11.073748|19.031142|36.858105| |3.691988|4.538087|6.512794|6.606033|4.578536|3.708861|3.915690|6.994948|8.447299|9.272883|11.436921|15.941432|73.516695| |2.916920|3.256253|4.247218|5.060092|4.008173|3.143492|3.981323|7.050330|9.607359|9.745390|10.813969|12.547412|14.194103|36.858105| |2.436081|2.741224|3.402154|3.668648|3.018009|2.527626|2.943040|5.518681|6.850603|7.201533|6.532049|7.008137|11.896977|10.517755|388.023441| |2.073167|2.260666|2.701368|2.957172|2.569846|2.181414|2.617860|5.034248|6.283300|6.396153|5.103304|4.684053|7.536620|7.097929|77.043630|36.858105| |2.045386|2.192375|2.601873|2.919980|2.596806|2.188694|2.727165|5.257799|6.752566|6.638983|5.069527|4.344146|6.652356|6.638367|49.675838|14.872212|53.358707| |1.786178|1.895495|2.194285|2.418835|2.202780|1.900460|2.320965|4.598075|5.707626|5.609275|4.010453|3.316668|5.286129|4.503233|35.147621|8.939272|19.023253|53.358707| |1.690815|1.806864|2.078564|2.242832|2.031085|1.775060|2.101249|4.189716|5.055716|5.078875|3.650709|3.081386|5.103631|4.022267|35.207988|8.882652|12.102936|20.222070|36.858105| |1.821787|1.975837|2.302429|2.461166|2.180244|1.896679|2.213312|4.358258|5.248104|5.376715|4.049752|3.583256|6.067482|4.752086|49.521603|14.006699|11.910321|11.917458|13.882336|53.358707| |1.738374|1.896975|2.185591|2.278575|2.016980|1.783354|2.012412|3.998995|4.673152|4.878019|3.641416|3.235771|5.774635|3.955663|42.707947|7.613429|7.277161|7.244590|7.474797|17.989846|36.858105| |1.702018|1.877717|2.154063|2.192873|1.924970|1.720425|1.885760|3.760767|4.384542|4.476007|3.450760|3.047999|5.563038|3.567205|37.123614|5.742074|5.904179|5.804654|5.475194|10.488807|12.466658|36.858105| |1.632449|1.794715|2.048911|2.086263|1.841259|1.650715|1.808741|3.623978|4.256101|4.240516|3.272404|2.824200|5.056597|3.309204|31.829563|5.182090|5.735334|5.859083|5.452003|9.118064|7.997912|15.933187|73.516695| |1.710048|1.902086|2.166318|2.159770|1.888798|1.706306|1.822427|3.646364|4.172820|4.317045|3.329461|2.949249|5.602136|3.268647|33.373287|4.485863|4.764996|4.556013|4.019211|7.213101|7.848303|14.101924|15.085169|53.358707| |1.496725|1.588567|1.794841|1.913198|1.758202|1.562718|1.816998|3.687549|4.339055|4.363716|3.026624|2.496152|4.215200|3.073841|26.013351|5.333138|7.274103|10.642201|13.003883|10.297994|6.066782|4.835146|8.915851|4.978844|36.858105| |1.401724|1.493088|1.673706|1.756081|1.611760|1.448552|1.645035|3.359158|3.903493|3.910916|2.735419|2.251149|3.873713|2.684295|22.931986|4.296848|5.594821|7.175983|7.504071|8.063375|5.658874|5.104301|10.018363|5.247949|14.090514|36.858105| |1.274377|1.346492|1.491766|1.562392|1.452256|1.317113|1.488497|3.074826|3.519774|3.532624|2.398003|1.939303|3.345159|2.259651|18.609161|3.304493|4.430733|5.527245|5.087982|5.692686|4.109355|3.790082|7.247649|4.225452|8.222176|13.298868|36.858105| |1.259519|1.320309|1.459377|1.542542|1.447661|1.311339|1.500999|3.114542|3.555438|3.581934|2.366915|1.894613|3.237278|2.213432|17.744487|3.168918|4.402410|5.612804|4.889463|5.264944|3.642620|3.218951|5.957313|3.670070|7.722740|8.244043|14.148540|36.858105| |1.390139|1.454595|1.623543|1.742812|1.634882|1.462237|1.716277|3.532975|4.094601|4.140494|2.718924|2.183157|3.665851|2.627464|20.863912|3.961988|5.763617|8.039403|6.873156|6.556313|4.124435|3.400528|6.133587|3.805816|10.987422|7.441672|7.456492|11.073819|388.023441| |17.735235|8.899890|5.633943|4.930001|5.641592|8.926813|4.116232|9.145606|7.779397|7.879407|4.915512|3.073892|5.506114|2.506372|15.292305|1.858020|2.496138|2.208762|1.544189|2.252292|1.589836|1.562645|2.671773|2.145186|1.380761|1.300225|1.189670|1.176309|9.169874|0.500000| |8.923340|17.722363|8.965218|5.654287|4.963349|5.665023|3.565960|7.191401|7.153889|7.195650|5.687081|3.769616|7.255861|2.912682|18.171864|2.113731|2.765399|2.416272|1.709987|2.550406|1.822133|1.826490|3.107726|2.546615|1.515617|1.437396|1.299370|1.268132|9.845446|0.214248|0.500000| |5.645273|8.926356|17.809676|8.948184|5.649519|4.964270|4.097644|7.506443|8.608687|8.566814|9.753931|6.840358|14.091184|4.512065|26.752186|2.884667|3.697074|3.103191|2.183848|3.345668|2.356275|2.359525|3.976885|3.262514|1.877879|1.761720|1.558483|1.511478|11.906470|0.124091|0.216340|0.500000| |8.938553|5.670678|4.960982|5.635567|8.950344|17.767247|7.119590|18.506918|11.687687|11.906505|5.690560|3.315565|5.539027|2.772184|16.108360|2.001605|2.758358|2.426203|1.662709|2.392352|1.652339|1.588310|2.717387|2.138329|1.476221|1.368557|1.253302|1.254074|9.929613|0.215412|0.124434|0.107782|0.500000| |4.037170|4.307216|5.840381|9.251280|7.256509|4.785285|7.423674|11.140551|19.954477|15.787546|26.070642|9.446346|10.872186|7.780234|32.091323|3.801369|5.406004|4.252355|2.766043|4.071546|2.624118|2.460108|4.195914|3.171820|2.283877|2.041781|1.793969|1.785332|14.739359|0.091628|0.099012|0.148193|0.112975|0.500000| |2.812947|3.032743|3.825074|4.726476|4.006789|3.117749|4.257398|7.521215|10.300162|11.083033|9.634282|8.860193|11.001649|17.611954|56.428687|6.710242|9.420946|6.400916|4.062366|6.260756|3.764494|3.257603|5.364962|4.039481|3.110170|2.656274|2.262376|2.259919|19.497123|0.067522|0.074804|0.107818|0.077815|0.212537|0.500000| |2.800681|3.106722|3.993156|4.711729|3.808092|3.017335|3.816573|6.847949|9.749015|8.882521|9.721856|8.849103|10.928632|17.617983|56.492865|6.755316|9.602032|6.460311|4.076121|6.255740|3.719493|3.465307|5.952508|4.232253|3.111067|2.722434|2.286570|2.234311|18.826820|0.067239|0.077591|0.117500|0.074433|0.214000|0.303248|0.500000| |1.828550|2.002015|2.314215|2.408930|2.122308|1.873370|2.106473|4.168133|4.818064|5.169618|3.843211|3.483497|6.366510|4.171851|47.297126|7.065714|6.704741|6.257832|5.793495|12.568255|17.604044|8.755135|10.431415|10.217629|4.751704|4.369390|3.428986|3.153216|25.497386|0.046338|0.053355|0.069417|0.048054|0.075806|0.110956|0.103989|0.500000| |1.592540|1.720265|1.953610|2.036546|1.832898|1.635831|1.843186|3.708135|4.272413|4.469955|3.201187|2.765163|4.918252|3.301989|32.336576|5.739931|6.187635|6.673241|7.099520|12.602972|17.619571|8.989969|12.111254|8.778537|6.907681|6.791451|4.905539|4.256822|33.182471|0.040746|0.046020|0.057891|0.042456|0.064590|0.089740|0.087207|0.303328|0.500000| 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|1.184528|1.235390|1.355985|1.431561|1.353830|1.233465|1.406940|2.941593|3.324189|3.352005|2.176822|1.725255|2.952667|1.987706|15.651721|2.712505|3.790610|4.676609|3.879242|4.349175|3.049578|2.740608|5.039471|3.215983|5.424494|5.690223|8.770330|17.783878|55.487591|0.030851|0.033002|0.038839|0.032917|0.045644|0.056600|0.055670|0.075424|0.097247|0.061964|0.060888|0.122532|0.203667|0.500000| 2164.817959 -11034.832799 3967.321472 -223.500281 -5126.193650 2958.959374 -2167.234276 2.001116 407500000000000D 44B620B6C85F526D 443910AACC50CA1C 4171222A00000001 B7A16C2614EA0800 435917B0128EF21F