Version2.2 2021-03-02T04:42:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)c2nnc(n2N)SCC(=O)NC34CC5CC(C3)CC(C5)C4)F C06532903 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)c2nnc(n2N)SCC(=O)NC34CC5CC(C3)CC(C5)C4)F C01[X(C20H24F1N5O1S1)] 150 C1 472 O=C(NC12CC3CC(C2)CC(C1)C3)CSc1nnc(n1N)c1ccccc1F O=C(NC12CC3CC(C2)CC(C1)C3)CSc1nnc(n1N)c1ccccc1F Nn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1c5ccccc5F InChIKey=MTVYCYMWOGDFFX-UHFFFAOYSA-N InChI=1S/C20H24FN5OS/c21-16-4-2-1-3-15(16)18-24-25-19(26(18)22)28-11-17(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11,22H2,(H,23,27) InChI=1/C20H24FN5OS/c21-16-4-2-1-3-15(16)18-24-25-19(26(18)22)28-11-17(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11,22H2,(H,23,27)/f/h23H c1ccc(c(c1)c2nnc(n2N)SCC(=O)NC34CC5CC(C3)CC(C5)C4)F C01[X(C20H24F1N5O1S1)] 150 C01 472 O=C(NC12CC3CC(C2)CC(C1)C3)CSc1nnc(n1N)c1ccccc1F O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CS[C]1[N][N]=C(N1N)[C]1[CH][CH][CH][CH][C]1F NN1[C]([N]N=C1[C]2[CH][CH][CH][CH][C]2F)SCC(=O)NC34CC5CC(CC(C5)C3)C4 InChIKey=MTVYCYMWOGDFFX-OYEQCZOJSA-N InChI=1S/C20H24FN5OS/c21-16-4-2-1-3-15(16)18-24-25-19(26(18)22)28-11-17(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11,22H2,(H,23,27)/t12-,13+,14-,20- InChI=1/C20H24FN5OS/c21-16-4-2-1-3-15(16)18-24-25-19(26(18)22)28-11-17(27)23-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14H,5-11,22H2,(H,23,27)/t12-,13+,14-,20-/f/h23H 2674.1081699477 -1615.3831118 1-A 22156.2989 106 366 472 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.95716 -26.33839 -20.52568 -15.66096 -15.61820 -15.58135 -15.57656 -15.56863 -11.35269 -11.34858 -11.32223 -11.30997 -11.27227 -11.26956 -11.26477 -11.26345 -11.26146 -11.25625 -11.25057 -11.22453 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1473.80 1475.00 1483.23 1507.34 1543.99 1552.66 1561.66 1568.99 1574.18 1614.94 1631.96 1635.09 1653.19 1658.91 1677.43 1738.21 1742.19 1754.86 1761.82 1765.11 1770.44 1785.13 1787.70 1809.06 1873.80 1900.02 1904.50 1910.26 1930.70 1959.57 1995.37 2032.94 2039.03 2048.30 2086.33 2090.15 2090.31 2117.51 2135.22 2135.77 2140.12 2142.57 2157.32 2173.30 2188.38 2188.57 2210.91 2212.23 2223.04 2308.54 2315.92 2350.14 2351.53 2353.66 2371.69 2376.34 2376.38 2388.99 2411.59 2413.58 2462.64 2522.84 2576.06 2631.72 2686.89 2799.68 4576.58 4588.45 4588.70 4591.78 4603.35 4609.68 4625.78 4627.29 4629.66 4640.65 4641.33 4644.92 4651.74 4696.98 4727.54 4734.26 4769.13 4856.03 4878.43 4898.20 4906.01 5406.24 5564.03 5565.77 0.462909 0.485215 0.486159 0.407932 -1614.920202 -1614.897897 -1614.896953 -1614.975180 2.623746D-04 MUNgauss RevisionA2.1 retrievium 02-Mar-2021 DUDE c1ccc(c(c1)c2nnc(n2N)SCC(=O)NC34CC5CC(C3)CC(C5)C4)F C06532903 RHF 6-31G(d) (6D,10F) C1 401.168561 |X|Y|Z| 143.104061 24.541730 32.790767 48.652247 25 6 7 16 20 4 1 |36.858105| |13.737526|36.858105| |7.931277|13.765890|36.858105| |6.950064|8.024343|13.835307|36.858105| |7.885067|6.823251|7.856024|13.769394|36.858105| |13.778547|7.946561|6.871014|8.032648|13.674803|36.858105| |5.069242|4.464570|5.029765|7.579929|12.910703|7.682734|36.858105| |4.369462|3.744820|3.983485|5.308378|7.796626|6.308925|14.872420|53.358707| |3.374568|3.008843|3.230154|4.140747|5.324946|4.450462|8.877666|18.974102|53.358707| |3.249756|2.991215|3.312681|4.332531|5.302551|4.194014|8.840329|12.119624|20.176142|36.858105| |3.921254|3.658614|4.219715|5.994360|7.522216|5.221251|13.912389|11.979101|11.974022|14.059050|53.358707| |3.595569|3.531192|4.192043|5.701338|6.056039|4.427318|7.605577|7.374573|7.444260|7.882872|18.775653|53.358707| |2.539904|2.402240|2.644774|3.255675|3.651420|3.068169|4.948630|6.712074|9.465511|10.857572|9.516335|8.430511|388.023441| |2.271718|2.118226|2.269584|2.709773|3.071304|2.713588|4.026726|6.129199|9.044835|7.145495|6.502596|5.498235|74.706188|36.858105| |1.933680|1.827121|1.949476|2.267082|2.492016|2.243126|3.080202|4.510481|5.910403|4.693753|4.885945|4.467385|49.647625|12.517817|36.858105| |1.849962|1.768026|1.897970|2.194448|2.368332|2.122620|2.870826|4.044851|5.090987|4.248832|4.653920|4.482202|47.573953|7.983915|15.862053|73.516695| |1.779210|1.676165|1.767559|2.024080|2.221731|2.041806|2.683337|4.009087|5.072037|3.760930|4.061873|3.691259|34.116562|7.938695|14.126685|14.987036|53.358707| |1.566445|1.486992|1.561595|1.759178|1.901253|1.766441|2.229187|3.268147|3.942188|2.939618|3.334952|3.117451|25.843351|4.984952|7.579569|11.639139|17.680999|36.858105| |1.485779|1.405207|1.462137|1.631906|1.766706|1.664864|2.045085|3.039440|3.587011|2.581825|2.973282|2.750307|21.218306|4.014691|5.107242|7.757654|10.734851|12.383735|36.858105| |1.328484|1.264511|1.312556|1.448496|1.550733|1.470020|1.761784|2.578360|2.965303|2.156234|2.551051|2.401949|17.536668|3.084094|3.804859|6.264160|6.848005|7.547226|12.400882|36.858105| |1.292047|1.228843|1.271326|1.397835|1.496653|1.425524|1.691073|2.449459|2.801033|2.062022|2.461605|2.345296|16.909370|2.883911|3.572097|6.122547|6.055617|6.440230|7.598249|12.401969|36.858105| |1.343148|1.281596|1.334226|1.474342|1.574694|1.486684|1.789406|2.562442|2.958154|2.229267|2.653290|2.558921|18.973737|3.184822|4.170804|7.571037|6.774557|7.563344|6.494135|7.599393|12.404524|36.858105| |1.506321|1.428637|1.492038|1.668810|1.802130|1.689108|2.088260|3.013242|3.573802|2.708944|3.137604|2.992054|23.901227|4.241225|6.100308|10.760763|10.435261|12.372387|7.619454|6.476312|7.589184|12.393429|36.858105| |1.291555|1.244004|1.304350|1.439166|1.518635|1.422635|1.717202|2.435847|2.794545|2.128097|2.557757|2.493323|18.222166|2.967704|3.874273|7.335756|6.011715|6.460925|5.384685|6.479256|7.593143|12.397786|7.592373|36.858105| |1.327438|1.280562|1.348441|1.493958|1.574483|1.466228|1.790426|2.561137|2.955761|2.230575|2.656900|2.560134|18.997451|3.184061|4.170718|7.571354|6.774632|7.563357|6.494135|7.599392|6.475642|7.589210|6.467015|12.397845|36.858105| |1.278055|1.227931|1.283595|1.414504|1.496471|1.407475|1.691932|2.448317|2.799000|2.063055|2.464482|2.346227|16.926119|2.883343|3.572039|6.122709|6.055659|6.440225|7.598227|12.401948|7.595413|6.475651|5.364541|7.593174|12.404532|36.858105| |1.484214|1.427202|1.512042|1.697482|1.801811|1.659222|2.089883|3.011111|3.569570|2.711295|3.143588|2.993997|23.948761|4.239413|6.100019|10.761668|10.435455|12.372260|7.619382|6.476275|5.364523|6.466998|7.572650|7.592402|12.393490|7.589150|36.858105| |4.672337|5.314307|8.189042|14.253731|8.125619|5.298384|6.713379|6.601985|5.587066|4.536350|8.586841|8.864039|25.064086|2.841604|2.390828|4.161789|2.869482|1.831684|1.681341|1.492515|1.434864|1.523917|1.726128|1.503503|1.569468|1.472659|1.793338|97.533100| |17.734055|8.904557|5.643132|4.993226|5.626919|8.936580|4.131846|5.137972|4.093929|2.861538|4.515421|4.162883|16.314236|2.096669|1.804422|3.064733|2.284063|1.487948|1.422260|1.277384|1.245908|1.288518|1.437690|1.234417|1.264556|1.224223|1.404558|8.320668|0.500000| |8.902721|17.727031|8.943648|5.688013|4.926875|5.648542|3.566390|4.222687|3.504245|2.560469|4.140073|4.067749|15.074434|1.892197|1.656808|2.862095|2.084399|1.371928|1.302418|1.180537|1.149540|1.195759|1.322843|1.162934|1.194634|1.148541|1.321318|9.627364|0.214348|0.500000| |5.623666|8.838506|17.744856|8.984908|5.631223|4.953744|4.111804|4.576260|3.866142|2.949968|4.989355|5.146752|17.377992|2.099832|1.832227|3.198515|2.265997|1.483826|1.388752|1.254836|1.215485|1.276918|1.418602|1.256850|1.299990|1.235316|1.450512|16.861203|0.123607|0.213014|0.500000| |8.907281|5.645644|4.953556|5.700694|8.965820|17.749160|7.177747|9.259761|6.487401|4.275944|6.777741|5.557979|22.150724|2.837722|2.326742|3.867314|2.904275|1.836343|1.740651|1.528903|1.484523|1.541436|1.759236|1.461000|1.502609|1.449772|1.702041|9.606499|0.214792|0.124044|0.107584|0.500000| |3.831599|3.726741|4.311013|5.623299|6.065795|4.672125|6.813022|6.688883|6.487183|6.269012|13.215114|25.920385|36.378991|3.571933|2.972768|5.321104|3.400847|2.138814|1.901647|1.674104|1.650672|1.797466|2.087679|1.739281|1.765729|1.626010|2.038302|13.111908|0.090726|0.087560|0.106644|0.119496|0.500000| |3.602176|3.706947|4.654112|6.458845|6.015207|4.280586|6.765815|6.611675|6.409623|6.211001|13.241859|25.970201|36.208048|3.550081|2.960113|5.302639|3.387963|2.132408|1.896109|1.670053|1.622256|1.761748|2.032662|1.736020|1.793922|1.647250|2.082647|19.383534|0.084066|0.087176|0.119923|0.105713|0.322694|0.500000| |2.285640|2.139090|2.301772|2.754946|3.106090|2.727604|4.076379|6.428611|9.513880|6.777027|6.299175|5.186916|56.356390|17.613657|8.851575|10.942616|9.694707|4.658224|3.965839|3.036465|2.746361|2.945427|3.767174|2.802281|3.109748|2.877981|4.131703|6.543996|0.058443|0.053045|0.059252|0.078796|0.092446|0.096086|0.500000| |2.342893|2.143611|2.255472|2.674636|3.109398|2.822184|4.071013|6.434487|9.545424|6.769164|6.282302|5.198188|56.345547|17.612420|8.858486|10.986384|9.651953|4.649016|3.952179|3.029980|2.876148|3.111306|4.136194|2.802589|2.941818|2.740776|3.760217|6.125773|0.060627|0.053160|0.057389|0.084108|0.097032|0.092093|0.303625|0.500000| |1.831682|1.712283|1.794807|2.055931|2.280322|2.111450|2.765289|4.247768|5.405429|3.809512|4.081275|3.617687|32.031006|7.757182|9.494180|10.884060|26.060185|9.033118|7.833756|4.819945|4.123117|4.271106|5.966022|3.766979|4.271445|4.123413|5.966908|4.770777|0.048122|0.043392|0.046719|0.061838|0.068151|0.067876|0.213805|0.211732|0.500000| |1.507090|1.427612|1.488832|1.664049|1.798424|1.689562|2.084413|3.124972|3.683255|2.612834|3.003839|2.752284|21.026883|4.011025|4.840201|7.204949|9.827749|8.811169|17.499893|8.798111|5.508950|4.852290|5.519931|4.456963|5.740380|6.927858|6.955813|3.867953|0.040000|0.036728|0.039305|0.048959|0.052494|0.053088|0.116041|0.107925|0.220054|0.500000| |1.523116|1.428611|1.475437|1.645066|1.798642|1.711385|2.083287|3.126626|3.686483|2.611360|3.000190|2.751226|21.004353|4.012072|4.840262|7.204712|9.827494|8.811025|17.499565|8.798073|6.927851|5.740336|6.955790|4.456933|4.852259|5.508916|5.519846|3.773227|0.040684|0.036758|0.038726|0.050173|0.053245|0.052329|0.108467|0.115648|0.220010|0.301864|0.500000| |1.282546|1.219124|1.259383|1.382655|1.480436|1.413344|1.669815|2.454324|2.789214|2.002646|2.387767|2.239429|15.878419|2.764060|3.254095|5.316026|5.685175|5.503982|8.856978|17.531972|8.813998|5.514712|4.859353|4.848977|5.514704|8.813953|4.859326|3.188814|0.034398|0.031703|0.033446|0.040917|0.043508|0.043404|0.076714|0.076525|0.116921|0.213667|0.213668|0.500000| |1.203473|1.148934|1.187032|1.296866|1.379991|1.318449|1.543787|2.222284|2.508545|1.849456|2.237503|2.146889|14.995147|2.485872|2.998371|5.235492|4.868389|4.823237|5.510797|8.803455|17.516474|8.787761|5.502870|6.914298|5.723055|6.929304|4.443613|2.994916|0.032313|0.029980|0.031641|0.038018|0.042118|0.041493|0.066309|0.068666|0.093226|0.123186|0.141441|0.212337|0.500000| |1.313081|1.241434|1.276906|1.402323|1.511564|1.450400|1.706962|2.485548|2.836323|2.069248|2.468785|2.339163|16.736653|2.868683|3.458927|5.816115|5.838356|5.691088|6.910961|8.791737|17.512011|8.793405|6.911358|5.505873|4.840965|5.506883|4.439448|3.213700|0.035306|0.032256|0.033784|0.042229|0.046004|0.044726|0.075338|0.081652|0.114054|0.141204|0.207441|0.212964|0.302886|0.500000| |1.304602|1.244979|1.291934|1.420899|1.515622|1.438038|1.709375|2.429192|2.776797|2.103521|2.533831|2.466573|17.785252|2.887408|3.656594|6.790973|5.606570|5.508418|4.865376|5.516547|8.823345|17.532147|8.850191|8.820173|5.512193|4.851905|4.851260|3.292348|0.034865|0.032349|0.034371|0.041426|0.048563|0.047100|0.073453|0.079388|0.100265|0.106899|0.128389|0.123416|0.212309|0.212943|0.500000| |1.545590|1.453571|1.506565|1.683391|1.836611|1.738167|2.129742|3.098685|3.673260|2.744979|3.171269|2.995707|23.628345|4.243018|5.674209|9.446613|9.614255|8.834304|6.980223|5.745305|6.932189|8.782200|17.514361|5.503772|4.845650|4.453978|5.509150|3.874493|0.041160|0.037361|0.039575|0.050761|0.058601|0.056082|0.103220|0.121806|0.166795|0.142253|0.210324|0.128650|0.141387|0.207818|0.212559|0.500000| |1.545025|1.471015|1.544699|1.733496|1.864781|1.734509|2.165843|3.078453|3.661418|2.854194|3.315689|3.214132|26.235056|4.429012|6.601030|13.399703|9.460864|8.823604|5.529178|4.845533|5.507899|8.786200|17.598888|6.902411|5.704717|4.440165|6.893833|4.059660|0.040788|0.037775|0.040857|0.049915|0.062248|0.060365|0.105760|0.116829|0.146316|0.123507|0.142176|0.106858|0.123034|0.141401|0.213333|0.302604|0.500000| |1.203064|1.161509|1.214248|1.330241|1.397451|1.316113|1.563905|2.211794|2.503634|1.897511|2.310306|2.260928|15.905570|2.539727|3.173618|5.950660|4.844063|4.830376|4.451623|5.717684|6.914304|8.793830|5.506059|17.512120|8.793775|6.914301|5.506056|3.119155|0.032048|0.030293|0.032598|0.037495|0.044041|0.043968|0.067328|0.067331|0.087540|0.106021|0.106020|0.127615|0.207182|0.141283|0.212641|0.123025|0.141127|0.500000| |1.312656|1.269027|1.336414|1.476822|1.551674|1.445760|1.754666|2.462567|2.826448|2.189183|2.643873|2.610677|19.126630|3.017068|3.974466|7.993033|5.778256|5.724280|4.460400|4.847117|5.508471|8.797893|6.926467|17.524902|8.797941|5.508490|6.926519|3.490246|0.034744|0.032932|0.035845|0.041065|0.050558|0.050472|0.078018|0.078083|0.098751|0.106220|0.106220|0.106694|0.141252|0.123119|0.212887|0.141202|0.207004|0.302737|0.500000| |1.280272|1.243362|1.314196|1.451253|1.515302|1.406800|1.710896|2.427295|2.773422|2.105403|2.539211|2.468432|17.818678|2.886446|3.656506|6.791386|5.606661|5.508452|4.865392|5.516562|4.851913|5.512218|4.851288|8.820266|17.532392|8.823373|8.850322|3.451496|0.033832|0.032300|0.035384|0.039794|0.047200|0.048484|0.079283|0.073367|0.100275|0.128390|0.106899|0.123416|0.127923|0.106667|0.123411|0.106774|0.127701|0.212640|0.212890|0.500000| |1.288216|1.239825|1.298446|1.431557|1.511243|1.418282|1.708478|2.483507|2.832712|2.071041|2.473770|2.340751|16.764555|2.867731|3.458847|5.816372|5.838445|5.691118|6.910980|8.791800|5.506914|4.840995|4.439485|5.505923|8.793497|17.512299|6.911377|3.361623|0.034232|0.032207|0.034748|0.040499|0.044837|0.045909|0.081687|0.075127|0.114068|0.207442|0.141204|0.212964|0.141522|0.123078|0.106668|0.106052|0.105722|0.141283|0.123120|0.212944|0.500000| |1.191991|1.148179|1.197136|1.310326|1.379846|1.303940|1.544449|2.221420|2.507065|1.850210|2.239692|2.147612|15.006972|2.485502|2.998334|5.235589|4.868410|4.823232|5.510795|8.803479|6.929316|5.723062|4.443621|6.914296|8.787696|17.516453|5.502844|3.063369|0.031815|0.029957|0.032100|0.037247|0.041578|0.042040|0.068702|0.066203|0.093231|0.141441|0.123186|0.212338|0.208179|0.141522|0.127923|0.106058|0.105769|0.207181|0.141252|0.212307|0.302887|0.500000| 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