Version2.1 2020-12-28T01:58:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-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)CS[C@H]2NN[C@H](N2N)[C@@H]3C=C(N=N3)c4ccc(cc4)F C39012751 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)C(F)(F)F)NC(=O)CS[C@H]2NN[C@H](N2N)[C@@H]3C=C(N=N3)c4ccc(cc4)F C01[X(C20H19F4N7O1S1)] 150 C1 537 O=C(Nc1ccccc1C(F)(F)F)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)c1ccc(cc1)F O=C(Nc1ccccc1C(F)(F)F)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)c1ccc(cc1)F NN1[C@H](NN[C@H]1[C@@H]2C=C(N=N2)c3ccc(F)cc3)SCC(=O)Nc4ccccc4C(F)(F)F InChIKey=MVGDHLPHYPTZNG-UHOSZYNNSA-N InChI=1S/C20H19F4N7OS/c21-12-7-5-11(6-8-12)15-9-16(28-27-15)18-29-30-19(31(18)25)33-10-17(32)26-14-4-2-1-3-13(14)20(22,23)24/h1-9,16,18-19,29-30H,10,25H2,(H,26,32)/t16-,18+,19-/m0/s1 InChI=1/C20H19F4N7OS/c21-12-7-5-11(6-8-12)15-9-16(28-27-15)18-29-30-19(31(18)25)33-10-17(32)26-14-4-2-1-3-13(14)20(22,23)24/h1-9,16,18-19,29-30H,10,25H2,(H,26,32)/t16-,18+,19-/m0/s1/f/h26H c1ccc(c(c1)C(F)(F)F)NC(=O)CS[C@H]2NN[C@H](N2N)[C@@H]3C=C(N=N3)c4ccc(cc4)F C01[X(C20H19F4N7O1S1)] 150 C01 537 O=C(Nc1ccccc1C(F)(F)F)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)c1ccc(cc1)F O=C(N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)CS[C@H]1NN[C@H](N1N)[C@H]1N=NC(=C1)[C]1[CH][CH][C]([CH][CH]1)F NN1[C@H](NN[C@H]1[C@@H]2C=C(N=N2)[C]3[CH][CH][C](F)[CH][CH]3)SCC(=O)N[C]4[CH][CH][CH][CH][C]4C(F)(F)F InChIKey=MVGDHLPHYPTZNG-UHOSZYNNSA-N InChI=1S/C20H19F4N7OS/c21-12-7-5-11(6-8-12)15-9-16(28-27-15)18-29-30-19(31(18)25)33-10-17(32)26-14-4-2-1-3-13(14)20(22,23)24/h1-9,16,18-19,29-30H,10,25H2,(H,26,32)/t16-,18+,19-/m0/s1 InChI=1/C20H19F4N7OS/c21-12-7-5-11(6-8-12)15-9-16(28-27-15)18-29-30-19(31(18)25)33-10-17(32)26-14-4-2-1-3-13(14)20(22,23)24/h1-9,16,18-19,29-30H,10,25H2,(H,26,32)/t16-,18+,19-/m0/s1/f/h26H 3415.2504014503 -2019.5645379 1-A 24754.2831 124 413 537 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1339.09 1369.51 1378.11 1385.12 1395.54 1433.34 1437.76 1459.99 1468.99 1502.65 1515.40 1525.27 1549.03 1556.09 1573.10 1589.84 1596.88 1606.81 1608.78 1626.28 1640.17 1659.66 1685.35 1716.89 1723.78 1750.02 1757.00 1781.00 1819.29 1838.58 1846.06 1849.31 1875.24 1886.95 1897.55 1912.88 1920.30 1970.72 1972.03 1976.48 1985.11 2003.87 2005.29 2039.36 2078.76 2082.69 2089.67 2112.00 2120.80 2132.53 2144.33 2173.40 2229.28 2261.40 2287.78 2314.66 2341.08 2381.30 2384.30 2436.12 2483.98 2565.22 2580.16 2597.35 2621.64 2628.32 2681.77 2705.40 2858.84 4471.15 4612.46 4678.46 4682.42 4756.47 4852.13 4861.72 4879.08 4889.12 4896.87 4916.32 4922.03 4961.42 4975.43 5269.02 5299.01 5480.76 5504.50 5607.12 0.421191 0.448733 0.449677 0.354276 -2019.143347 -2019.115805 -2019.114861 -2019.210262 3.199765D-04 MUNgauss RevisionA2.0 retrievium 28-Dec-2020 DUDE c1ccc(c(c1)C(F)(F)F)NC(=O)CS[C@H]2NN[C@H](N2N)[C@@H]3C=C(N=N3)c4ccc(cc4)F C39012751 RHF 6-31G(d) (6D,10F) C1 481.130793 |X|Y|Z| 73.332445 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|1.886655|1.982124|2.288329|2.560623|2.363346|2.029978|2.520070|5.007366|6.589496|5.783356|4.229685|3.255522|5.007137|4.206586|27.597292|5.167536|0.119799|7.083425|10.527561|12.406584|0.245326|10.397190|8.337126|36.858105| |2.058965|2.180160|2.548281|2.862920|2.602593|2.213959|2.742568|5.372602|7.300402|6.170983|4.801618|3.667033|5.544160|4.726871|29.378452|5.065066|0.114981|6.526577|9.017393|8.918673|0.176424|10.265792|8.324878|17.556883|0.500000| |1.832761|1.886523|2.145120|2.432887|2.320811|2.001819|2.555018|5.172113|6.772029|5.877169|3.935723|2.907015|4.460980|3.606951|22.770241|4.022632|0.095970|6.057103|9.008574|7.437149|0.177585|6.837144|5.679250|12.734763|0.245812|36.858105| |1.646898|1.689495|1.890795|2.103899|2.023120|1.781354|2.201410|4.549267|5.735538|5.013344|3.308083|2.441059|3.840699|2.915819|19.134062|3.313172|0.082666|4.833519|6.440505|5.548972|0.150179|5.542413|5.020602|8.418329|0.177594|14.379994|36.858105| |1.581683|1.641634|1.838359|2.008358|1.900753|1.685533|2.018134|4.154961|5.181225|4.572825|3.149047|2.372837|3.793686|2.827720|19.345552|3.388818|0.086410|4.664613|5.906659|5.691659|0.161929|5.941864|5.816336|8.601158|0.182337|8.474768|13.237798|53.358707| |1.683381|1.768366|2.006582|2.188984|2.032613|1.786209|2.133636|4.323688|5.474876|4.845517|3.495020|2.689842|4.283638|3.291873|22.889713|4.145997|0.103940|5.448366|6.968639|7.700211|0.207890|7.970341|7.943554|13.013334|0.256048|8.243605|8.661363|21.223022|53.358707| |1.520632|1.541862|1.698852|1.881446|1.843329|1.646788|2.018827|4.264603|5.209889|4.582792|2.889003|2.101269|3.344230|2.431164|15.986027|2.672010|0.068145|3.930388|4.936758|3.948539|0.110110|4.233149|3.921444|5.112054|0.120690|7.434873|12.937841|10.357253|7.304147|36.858105| |1.382941|1.404255|1.533881|1.673807|1.637908|1.482377|1.768271|3.764928|4.492271|3.996354|2.535487|1.855320|2.999427|2.112504|14.223731|2.351326|0.061301|3.379729|4.057959|3.306060|0.094954|3.697984|3.564083|4.078521|0.099099|5.059169|7.663206|9.044442|6.357056|13.682424|36.858105| |1.291113|1.301673|1.407619|1.530326|1.513237|1.383395|1.636399|3.531577|4.118877|3.693230|2.286106|1.661224|2.704025|1.859609|12.519421|2.027271|0.053287|2.923024|3.419531|2.695524|0.077177|3.103465|2.996657|3.174774|0.079590|3.835996|5.063346|6.099400|4.745939|7.885733|13.755725|36.858105| |1.307215|1.306854|1.407699|1.540293|1.541151|1.410851|1.686755|3.675680|4.247794|3.812709|2.289223|1.645867|2.669767|1.830519|12.153690|1.945633|0.050867|2.847918|3.329337|2.533824|0.071490|2.925772|2.774071|2.938084|0.074563|3.645059|4.498371|5.104208|4.160595|6.896027|8.016401|13.844845|36.858105| |1.418923|1.412548|1.528193|1.693038|1.704636|1.547351|1.895676|4.128885|4.826171|4.301519|2.531569|1.804461|2.895513|2.018688|13.150273|2.106953|0.054362|3.140886|3.746000|2.775003|0.076901|3.155061|2.919719|3.240457|0.082082|4.256823|5.056511|5.270165|4.367063|7.881621|6.865245|7.902519|13.801671|36.858105| |1.542088|1.545088|1.692189|1.891591|1.886683|1.687810|2.106435|4.509065|5.450284|4.795125|2.880032|2.059323|3.264387|2.352151|15.156781|2.476163|0.062914|3.725621|4.631454|3.452743|0.094387|3.783449|3.435619|4.216282|0.103928|6.150521|7.631490|6.848310|5.523342|13.660659|7.951154|6.876464|8.025650|13.800547|36.858105| |1.218544|1.212989|1.295820|1.409729|1.418764|1.311404|1.547951|3.408116|3.855041|3.494232|2.071724|1.486359|2.429123|1.631953|10.886029|1.718109|0.045263|2.503907|2.863953|2.157891|0.060919|2.546368|2.430789|2.439021|0.062904|2.914812|3.424494|4.067381|3.437680|4.657179|5.310111|8.169072|14.344866|8.170098|5.317996|97.533100| |17.735404|8.894953|5.630477|4.922763|5.639500|8.925956|4.119080|9.156154|7.777151|7.878211|4.914171|3.063050|5.478129|2.503023|15.182958|1.841265|0.047345|2.462830|2.474491|1.705077|0.043238|2.447018|2.270313|1.710650|0.051486|1.669898|1.516234|1.986478|2.100921|1.412093|1.293111|1.214715|1.231381|1.330521|1.434269|2.597584|0.500000| |8.923961|17.720309|8.973471|5.652726|4.966102|5.668987|3.567992|7.196402|7.149452|7.194098|5.686326|3.772842|7.294922|2.911029|18.051668|2.090674|0.053930|2.701703|2.665023|1.861659|0.046975|2.762315|2.591069|1.841648|0.056030|1.743261|1.576136|2.103692|2.265687|1.442215|1.324159|1.230111|1.230401|1.320649|1.437973|2.577810|0.214151|0.500000| |5.644246|8.931923|17.823559|8.944303|5.649484|4.965489|4.095112|7.503704|8.588953|8.556517|9.730033|6.897483|14.593577|4.508661|26.577253|2.842913|0.071587|3.559358|3.469177|2.409405|0.059385|3.711834|3.411448|2.340218|0.072636|2.149222|1.897629|2.545512|2.808511|1.691252|1.533586|1.400800|1.390351|1.500721|1.666135|2.874201|0.124083|0.216669|0.500000| |8.943229|5.674494|4.961071|5.630762|8.951062|17.766739|7.136417|18.565087|11.699359|11.918540|5.694703|3.295200|5.483119|2.768721|15.997272|1.986726|0.050263|2.740130|2.809335|1.888827|0.047513|2.644413|2.394131|1.911391|0.057368|1.913846|1.715482|2.194594|2.301954|1.604860|1.447039|1.360517|1.397097|1.534963|1.660603|2.937250|0.215413|0.124483|0.107802|0.500000| |4.039338|4.299339|5.812747|9.278879|7.330075|4.807249|7.558337|11.258102|20.067057|16.255059|26.098125|9.455784|10.888426|7.825367|32.152826|3.779175|0.087499|5.162155|5.471227|3.477491|0.080932|5.031638|4.159490|3.445208|0.109399|3.274611|2.695315|3.419943|3.776418|2.341987|2.023764|1.816910|1.829314|2.047510|2.354906|3.700351|0.091670|0.098753|0.146978|0.113612|0.500000| |2.820514|3.046938|3.849054|4.756067|4.014218|3.123177|4.244306|7.495653|10.242024|11.027840|9.717813|8.904817|10.999737|17.598744|56.568494|6.539089|0.136941|9.543127|8.917774|4.909252|0.110514|7.386841|5.439926|4.171787|0.124571|3.766068|2.993881|3.832904|4.366610|2.517124|2.159931|1.908751|1.899550|2.120964|2.479543|3.806510|0.067677|0.075170|0.108630|0.077875|0.215723|0.500000| |2.809162|3.107384|3.987564|4.740164|3.843957|3.037477|3.866738|6.926695|9.949282|8.968424|9.789471|8.901947|10.951459|17.599353|56.505320|6.637652|0.136205|7.892727|8.446862|5.595534|0.118859|9.341103|6.825939|5.120357|0.172175|4.210715|3.324312|4.402166|5.238879|2.701557|2.323254|2.017850|1.973380|2.180790|2.579238|3.920957|0.067418|0.077466|0.116585|0.075002|0.216755|0.302495|0.500000| |1.826020|1.933503|2.238386|2.481373|2.265690|1.949734|2.397268|4.737639|5.748790|5.973438|4.108055|3.457710|5.563628|4.674849|38.703264|9.534056|0.247856|25.762546|12.996627|7.345902|0.207243|9.254388|6.838357|4.690745|0.115693|4.123340|3.433273|4.562934|5.226085|2.839905|2.477529|2.151091|2.086796|2.280137|2.678097|4.140146|0.046029|0.050163|0.064311|0.050829|0.087939|0.143518|0.124060|0.500000| |1.909994|1.981389|2.287586|2.624013|2.465504|2.091796|2.729431|5.402470|6.873274|6.745942|4.382973|3.423984|5.223986|4.611840|30.347218|6.086105|0.138326|13.047091|25.948588|9.221489|0.221195|8.325101|5.986459|6.698062|0.152965|6.861665|4.964600|5.849775|6.456894|3.913577|3.156996|2.672354|2.635640|3.013811|3.761443|5.073277|0.047987|0.050649|0.064036|0.055112|0.099785|0.149080|0.134338|0.239672|0.500000| |1.921910|2.122712|2.493439|2.603263|2.254517|1.970386|2.221447|4.360336|5.445571|5.084863|4.264079|3.692778|6.218902|4.609778|40.619190|6.760685|0.178401|6.322945|6.244433|5.971161|0.147410|13.245832|25.944295|5.114537|0.153486|3.658566|3.256822|5.055648|6.633668|2.605749|2.386656|2.034026|1.893609|1.989246|2.314491|3.765034|0.048390|0.056402|0.075603|0.050203|0.087231|0.109372|0.144186|0.117657|0.104572|0.500000| |1.717493|1.867687|2.156946|2.269036|2.012377|1.771845|2.020543|4.018362|4.903075|4.716860|3.666475|3.131923|5.300899|3.939268|36.108582|7.410786|0.234374|7.092313|6.632413|6.609638|0.190183|12.979324|25.793299|4.967213|0.131758|3.652906|3.315996|5.194689|6.698141|2.665719|2.462124|2.094241|1.938272|2.024423|2.350304|3.850397|0.043589|0.049660|0.064328|0.045684|0.075788|0.100254|0.116337|0.143771|0.113792|0.324443|0.500000| |1.933113|1.969830|2.241811|2.593423|2.512323|2.144204|2.845431|5.750880|7.661000|6.616496|4.214454|3.043569|4.598754|3.764422|22.735436|3.889474|0.091765|6.151158|9.255337|6.304328|0.148582|6.169583|4.986970|8.346841|0.195619|17.803807|8.815082|7.866909|7.743504|6.349090|4.378824|3.538304|3.544651|4.341644|6.256212|6.472158|0.048747|0.050101|0.061589|0.057219|0.099759|0.113556|0.120208|0.114120|0.208912|0.091312|0.090457|0.500000| |1.355354|1.385680|1.515841|1.640768|1.590702|1.441996|1.696940|3.594603|4.289054|3.829711|2.488158|1.839517|2.992954|2.097575|14.366799|2.389226|0.062863|3.363454|3.989372|3.369142|0.098411|3.814217|3.780046|4.154044|0.100715|4.754356|7.091942|10.436316|7.036768|8.922235|17.766218|8.945465|5.688510|4.951780|5.654388|9.617854|0.035215|0.036457|0.042394|0.038916|0.054714|0.058859|0.064231|0.068797|0.084520|0.070067|0.072732|0.110486|0.500000| |1.211454|1.222857|1.316348|1.419636|1.401782|1.290132|1.503304|3.253577|3.751801|3.386845|2.106953|1.536492|2.521385|1.706647|11.617122|1.867742|0.049583|2.663143|3.056433|2.421740|0.069827|2.844573|2.791204|2.797125|0.070942|3.230899|4.110843|5.311689|4.249334|5.610305|8.860664|17.744024|8.968656|5.644378|4.956144|16.704358|0.031781|0.032251|0.036480|0.035256|0.046146|0.048367|0.051176|0.054695|0.065703|0.052924|0.054619|0.082787|0.213804|0.500000| 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