Version2.0 2020-08-08T17:33:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(oc1)c2cc(c3c(c(sc3n2)C(=O)c4ccc(cc4)F)N)C(F)(F)F C01088021 RHF 6-31G(d) (6D,7F) c1cc(oc1)c2cc(c3c(c(sc3n2)C(=O)c4ccc(cc4)F)N)C(F)(F)F C01[X(C19H10F4N2O2S1)] 108 C1 444 Fc1ccc(cc1)C(=O)c1sc2c(c1N)c(cc(n2)c1ccco1)C(F)(F)F Fc1ccc(cc1)C(=O)c1sc2c(c1N)c(cc(n2)c1ccco1)C(F)(F)F Nc1c(sc2nc(cc(c12)C(F)(F)F)c3occc3)C(=O)c4ccc(F)cc4 InChIKey=WFTMLXVFPODKAG-UHFFFAOYSA-N InChI=1S/C19H10F4N2O2S/c20-10-5-3-9(4-6-10)16(26)17-15(24)14-11(19(21,22)23)8-12(25-18(14)28-17)13-2-1-7-27-13/h1-8H,24H2 InChI=1/C19H10F4N2O2S/c20-10-5-3-9(4-6-10)16(26)17-15(24)14-11(19(21,22)23)8-12(25-18(14)28-17)13-2-1-7-27-13/h1-8H,24H2 c1cc(oc1)c2cc(c3c(c(sc3n2)C(=O)c4ccc(cc4)F)N)C(F)(F)F C01[X(C19H10F4N2O2S1)] 108 C01 444 Fc1ccc(cc1)C(=O)c1sc2c(c1N)c(cc(n2)c1ccco1)C(F)(F)F F[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]1[C]([NH2])[C]2[C]([N][C]([CH][C]2C(F)(F)F)C2=[CH][CH]=CO2)S1 N[C]1[C](S[C]2[N][C]([CH][C]([C]12)C(F)(F)F)c3occc3)C(=O)[C]4[CH][CH][C](F)[CH][CH]4 InChIKey=WFTMLXVFPODKAG-UHFFFAOYSA-N InChI=1S/C19H10F4N2O2S/c20-10-5-3-9(4-6-10)16(26)17-15(24)14-11(19(21,22)23)8-12(25-18(14)28-17)13-2-1-7-27-13/h1-8H,24H2 InChI=1/C19H10F4N2O2S/c20-10-5-3-9(4-6-10)16(26)17-15(24)14-11(19(21,22)23)8-12(25-18(14)28-17)13-2-1-7-27-13/h1-8H,24H2 2663.7997222706 -1779.2081499 1-A 14587.9539 103 341 444 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97589 -26.36488 -26.36350 -26.35849 -26.31657 -20.64878 -20.55067 -15.59562 -15.57724 -11.53212 -11.34564 -11.33525 -11.33049 -11.32561 -11.32209 -11.30889 -11.30509 -11.30372 -11.28146 -11.26901 -11.25848 -11.25757 -11.25458 -11.24882 -11.24730 -11.24425 -11.24367 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C01088021 RHF 6-31G(d) (6D,10F) C1 406.039912 |X|Y|Z| 104.219391 58.332796 17.987792 47.820384 21 6 7 8 16 18 1 1 1 |36.858105| |13.289054|36.858105| |8.583614|14.156140|36.858105| |8.626147|8.615758|14.108539|73.516695| |14.198297|8.609058|8.793828|25.276022|36.858105| |5.194369|7.428871|13.044891|14.071558|5.385978|36.858105| |4.100800|5.024548|7.640076|12.052495|4.606550|13.539451|36.858105| |3.205367|3.844188|5.093108|8.105613|3.463369|7.939966|13.919721|36.858105| |2.974504|3.667534|4.525545|6.773436|3.053343|6.928752|7.949591|13.491090|36.858105| |2.439741|2.911930|3.378580|5.238386|2.474954|4.552042|4.980982|7.201822|12.999071|36.858105| |2.354916|2.834568|3.148135|4.786228|2.323113|4.070396|4.052524|5.094377|8.097175|13.878590|36.858105| |2.793444|3.529943|3.804347|5.448476|2.659074|4.940146|4.329015|4.850129|7.267412|7.257039|10.781995|388.023441| |3.390395|4.455342|5.331337|7.275896|3.324357|8.471705|7.123949|8.026236|13.628957|8.067510|7.674396|78.378806|36.858105| |4.415702|6.442995|8.069084|9.476446|4.210093|14.536869|7.997479|6.834368|7.861078|5.237276|5.045775|51.083971|14.431638|53.358707| |2.006262|2.350325|2.541531|3.966679|1.973874|3.102912|3.103593|3.737218|5.069863|7.606579|13.001716|47.629168|4.856503|4.997845|36.858105| |1.835271|2.110913|2.295008|3.663971|1.827675|2.765195|2.854772|3.471995|4.439893|6.659118|8.169553|34.354847|3.995509|4.267876|15.758531|73.516695| |1.900264|2.215707|2.323974|3.619202|1.838693|2.737561|2.645696|3.019224|3.877945|4.943949|7.396967|42.173010|4.039325|4.442252|12.697443|14.527881|36.858105| |1.713924|1.966639|2.042307|3.226216|1.658809|2.349823|2.282331|2.563425|3.150139|3.869234|5.113993|31.075326|3.242159|3.717160|7.688444|11.964038|13.673339|36.858105| |1.607111|1.827639|1.865972|2.960361|1.543363|2.098019|2.014492|2.207926|2.637277|3.078479|3.876014|25.846804|2.767740|3.292982|5.064285|8.113942|7.897721|13.801087|36.858105| |1.643239|1.872517|1.890545|2.984045|1.564846|2.107148|1.995103|2.156683|2.565349|2.914279|3.666193|26.013615|2.755621|3.329813|4.481040|6.908931|6.919691|8.029512|13.797096|36.858105| |1.797801|2.073539|2.096538|3.271994|1.706179|2.359237|2.212061|2.393436|2.894130|3.273867|4.241744|31.191398|3.170933|3.794288|5.004843|7.259994|7.898463|6.865284|7.888010|13.839869|36.858105| |1.952910|2.285922|2.358982|3.645301|1.867665|2.739061|2.584930|2.869988|3.622531|4.285428|6.069474|42.136355|3.957924|4.495925|7.498731|9.645319|13.708130|7.940765|6.859757|8.023656|13.749994|36.858105| |1.524825|1.716905|1.714533|2.728640|1.447326|1.875553|1.772481|1.887750|2.192557|2.427649|2.931700|21.258144|2.353915|2.920582|3.415220|5.464365|4.669179|5.321168|8.174198|14.356284|8.181458|5.316222|97.533100| |2.146373|2.479160|2.858000|4.623845|2.210874|3.657304|4.192832|5.955130|7.649989|14.071364|7.913648|34.413487|5.220106|5.329232|6.458518|12.406141|4.294570|3.567373|2.852552|2.652716|2.896164|3.655962|5.038707|53.358707| |2.692606|3.046894|3.843623|6.670229|2.970106|5.054032|7.730309|12.600001|7.397971|5.839949|4.154979|26.077829|5.011029|6.034407|3.318242|5.805829|2.679216|2.332543|2.016402|1.950496|2.129254|2.513859|3.874172|8.175132|36.858105| |2.780324|3.034641|3.861989|7.210733|3.186877|4.704617|7.207840|8.104310|5.181305|4.188902|3.262448|21.621181|4.039884|5.290155|2.705465|4.737963|2.271138|2.014326|1.776042|1.729750|1.875949|2.164842|3.485323|5.793749|14.468300|97.533100| |2.406957|2.697459|3.283926|5.685844|2.617948|4.153844|5.635967|8.113217|6.287779|5.724705|4.084596|24.564957|4.408620|5.213461|3.382596|6.137574|2.691488|2.393019|2.048742|1.943859|2.083505|2.451170|3.855566|8.858175|14.321497|20.181740|97.533100| |2.409936|2.703379|3.290265|5.687152|2.618791|4.166968|5.645588|8.125132|6.309485|5.724509|4.118543|24.778778|4.436478|5.240770|3.386374|6.024105|2.723445|2.351499|2.032795|1.975982|2.171657|2.574285|3.919598|8.757955|14.451541|20.182619|20.101926|97.533100| |17.806711|8.461648|5.846714|10.453047|8.822466|4.066968|3.336456|2.723162|2.575454|2.171110|2.123884|17.827435|2.918815|4.978768|1.841627|3.004070|1.767855|1.609351|1.524628|1.565230|1.703421|1.825591|3.298166|2.624526|2.339162|5.417536|4.776183|4.781964|0.500000| |8.445243|17.822276|8.840969|10.452113|5.856213|6.436738|4.397682|3.582210|3.613062|2.933935|2.953235|27.392536|4.601963|9.045709|2.456608|3.867079|2.358848|2.088144|1.953174|2.019366|2.249521|2.465952|4.166991|3.353788|2.831561|6.181163|5.726811|5.742976|0.192781|0.500000| |8.610197|5.820322|6.041229|16.532855|17.836892|4.300655|3.967146|3.090195|2.703420|2.238022|2.091273|16.603614|2.858401|4.707160|1.802481|2.999929|1.680140|1.527949|1.426028|1.442115|1.562136|1.700266|3.015878|2.775580|2.762890|6.835111|5.529881|5.527700|0.195180|0.123117|0.500000| |4.157366|4.714091|7.060800|13.742058|5.032425|8.886519|17.823426|8.956632|5.639679|4.013065|3.331940|24.771868|5.091573|7.787345|2.669811|4.457401|2.311473|2.030382|1.812385|1.795077|1.970925|2.262931|3.628369|4.897463|7.179944|18.844690|11.904010|11.909045|0.093724|0.110592|0.124658|0.500000| |1.656855|1.888500|1.975919|3.149977|1.616152|2.275161|2.244174|2.541751|3.087955|3.841670|4.832465|28.109766|3.087388|3.541337|7.205517|13.045997|8.931939|17.749968|8.940882|5.685955|4.950851|5.655885|9.620278|5.006081|2.352580|4.564593|5.552493|5.307631|0.043166|0.055175|0.041536|0.055759|0.500000| |1.495288|1.683464|1.713355|2.742759|1.438535|1.905473|1.838217|2.001353|2.344548|2.698982|3.267970|21.881695|2.438512|2.947394|4.117477|6.953550|5.611776|8.862674|17.745411|8.952393|5.640556|4.947675|16.730145|3.472342|1.849885|3.701151|4.263484|4.181526|0.039594|0.049772|0.037114|0.046370|0.213077|0.500000| |1.793945|2.060174|2.059246|3.217895|1.692094|2.282532|2.122289|2.259455|2.682060|2.939569|3.668869|28.117491|2.967571|3.647910|4.063477|6.052262|5.614708|4.950843|5.638424|8.964060|17.747750|8.852059|16.728516|3.549305|2.010125|4.030293|4.374541|4.624965|0.047498|0.062383|0.043055|0.052853|0.107538|0.124578|0.500000| |2.101900|2.484989|2.578373|3.948160|2.009259|3.026962|2.835413|3.145829|4.016525|4.638438|6.508698|47.910986|4.472830|5.034557|6.875702|8.880048|8.888349|5.640732|4.947833|5.697582|8.973097|17.748063|9.638982|5.221794|2.708396|5.225364|5.795361|6.301646|0.054241|0.074520|0.050538|0.068324|0.124175|0.107483|0.214533|0.500000| |2.147455|2.449612|2.861987|4.734215|2.247587|3.637739|4.376051|6.358039|7.008937|9.378358|5.838607|29.228394|4.717486|5.059880|4.902377|9.452216|3.540079|3.060085|2.512584|2.342248|2.523678|3.082404|4.530932|26.172885|7.398762|11.249614|20.693639|17.280877|0.053423|0.066580|0.058039|0.106876|0.088545|0.063515|0.063948|0.089417|0.500000| |1.955128|2.238872|2.523496|4.097911|1.996430|3.128238|3.461064|4.564540|5.695558|9.561373|7.428910|31.632570|4.382421|4.611002|7.422304|17.079774|4.722981|3.999256|3.113879|2.824961|3.030205|3.828623|5.317505|26.015971|4.615276|7.915323|11.494241|11.133439|0.049325|0.062415|0.051419|0.084313|0.117781|0.077402|0.074560|0.107828|0.314225|0.500000| 1777.004707 -9523.741561 3501.342237 -197.613471 -4443.008089 2663.799914 -1779.208175 2.001240 40A40FFFFFFFFFEA 4486B0C57E300D17 440C32AADD6FE880 418607A3FFFFFFF9 BC2622D6EFFFFFFF 436545B012530632