Version2.0 2020-07-31T12:21:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@H](C(=O)N2CCOCC2)OC(=O)c3cc4c(cccc4s3)F C32741705 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@H](C(=O)N2CCOCC2)OC(=O)c3cc4c(cccc4s3)F C01[X(C21H18F1N1O4S1)] 132 C1 460 O=C([C@@H](c1ccccc1)OC(=O)c1sc2c(c1)c(F)ccc2)N1CCOCC1 O=C([C@@H](c1ccccc1)OC(=O)c1sc2c(c1)c(F)ccc2)N1CCOCC1 Fc1cccc2sc(cc12)C(=O)O[C@@H](C(=O)N3CCOCC3)c4ccccc4 InChIKey=RSLGWRAIVKBUKS-LJQANCHMSA-N InChI=1S/C21H18FNO4S/c22-16-7-4-8-17-15(16)13-18(28-17)21(25)27-19(14-5-2-1-3-6-14)20(24)23-9-11-26-12-10-23/h1-8,13,19H,9-12H2/t19-/m1/s1 InChI=1/C21H18FNO4S/c22-16-7-4-8-17-15(16)13-18(28-17)21(25)27-19(14-5-2-1-3-6-14)20(24)23-9-11-26-12-10-23/h1-8,13,19H,9-12H2/t19-/m1/s1 c1ccc(cc1)[C@H](C(=O)N2CCOCC2)OC(=O)c3cc4c(cccc4s3)F C01[X(C21H18F1N1O4S1)] 132 C01 460 O=C([C@@H](c1ccccc1)OC(=O)c1sc2c(c1)c(F)ccc2)N1CCOCC1 O=C([C@@H]([C]1[CH][CH][CH][CH][CH]1)OC(=O)C1=[CH][C]2[C]([CH][CH][CH][C]2F)S1)N1CCOCC1 F[C]1[CH][CH][CH][C]2SC(=C[C]12)C(=O)O[C@H]([C]3[CH][CH][CH][CH][CH]3)C(=O)N4CCOCC4 InChIKey=RSLGWRAIVKBUKS-LJQANCHMSA-N InChI=1S/C21H18FNO4S/c22-16-7-4-8-17-15(16)13-18(28-17)21(25)27-19(14-5-2-1-3-6-14)20(24)23-9-11-26-12-10-23/h1-8,13,19H,9-12H2/t19-/m1/s1 InChI=1/C21H18FNO4S/c22-16-7-4-8-17-15(16)13-18(28-17)21(25)27-19(14-5-2-1-3-6-14)20(24)23-9-11-26-12-10-23/h1-8,13,19H,9-12H2/t19-/m1/s1 2688.5216586731 -1656.5835759 1-A 15064.6354 104 356 460 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97620 -26.32154 -20.61919 -20.56948 -20.55699 -20.53037 -15.59761 -11.39689 -11.35769 -11.33841 -11.31712 -11.28599 -11.28458 -11.28004 -11.27752 -11.27659 -11.26276 -11.26071 -11.25674 -11.25587 -11.25216 -11.24814 -11.24346 -11.24304 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1863.03 1873.76 1873.97 1881.72 1923.47 1933.44 1966.75 1976.91 1987.82 2016.88 2053.84 2061.57 2081.90 2094.88 2101.67 2159.28 2164.04 2218.88 2225.34 2232.25 2277.60 2283.59 2327.42 2340.24 2354.37 2359.98 2370.34 2375.46 2393.50 2405.08 2495.16 2570.61 2571.67 2606.16 2608.28 2788.48 2843.54 4586.93 4599.83 4608.28 4616.73 4732.18 4737.72 4792.68 4826.74 4828.79 4832.94 4846.83 4855.71 4860.38 4873.71 4882.28 4882.97 4899.89 4943.99 0.384282 0.406565 0.407509 0.327963 -1656.199294 -1656.177011 -1656.176066 -1656.255613 2.668019D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE c1ccc(cc1)[C@H](C(=O)N2CCOCC2)OC(=O)c3cc4c(cccc4s3)F C32741705 RHF 6-31G(d) (6D,10F) C1 399.094058 |X|Y|Z| 45.665941 32.719704 109.126997 54.631693 25 6 7 8 16 21 1 2 1 |36.858105| |13.766635|36.858105| |7.939683|13.736326|36.858105| |6.850817|7.912295|13.726436|36.858105| |7.932523|6.872881|7.940270|13.690266|36.858105| |13.731356|7.943253|6.882326|7.919331|13.772011|36.858105| 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|1.939185|2.057198|2.247118|2.296061|2.136221|1.972248|2.462975|0.068782|2.166087|3.863811|2.607331|1.726159|1.543533|2.682982|1.620885|1.842852|5.196495|3.538921|6.149418|4.492345|6.490261|8.149461|14.349374|8.166507|5.286803|4.633537|5.291461|27.496488|97.533100| |17.715890|8.918001|5.645203|4.940360|5.644081|8.906579|3.544487|0.090716|3.106987|5.052577|4.019004|2.531064|2.550438|4.547441|2.992619|2.987939|5.643197|2.952592|5.256746|2.583433|2.327444|2.079880|1.855040|1.698535|1.705815|1.868763|2.086747|17.112866|4.061392|0.500000| |8.913035|17.718741|8.920192|5.637600|4.952083|5.645129|4.091515|0.113646|3.303643|5.093115|4.339039|2.613630|2.573262|4.805686|3.329410|3.478056|6.259179|3.455348|6.677554|2.858326|2.609687|2.236609|1.990700|1.777975|1.743474|1.893010|2.162085|17.585148|4.465487|0.214767|0.500000| |5.649008|8.917328|17.715648|8.917311|5.645960|4.957096|7.020359|0.224429|4.753939|6.752829|6.039656|3.321473|3.054094|5.723892|4.134133|5.025441|9.548128|5.339832|11.359258|3.853599|3.364985|2.717614|2.337618|2.034619|1.986135|2.191512|2.594175|21.975472|5.226626|0.124186|0.215445|0.500000| |5.643216|4.952505|5.648084|8.907894|17.723967|8.921442|7.010003|0.141334|6.996157|12.450501|7.255108|4.319933|3.834787|6.022848|3.808774|4.281508|11.079438|4.549585|6.969335|3.853789|3.076733|2.733115|2.289563|2.093920|2.192103|2.560600|2.946871|28.010756|4.760109|0.124124|0.107519|0.124168|0.500000| |8.905861|5.647607|4.956956|5.639547|8.935406|17.718605|4.091311|0.096398|3.838930|6.584145|4.724030|3.020094|2.984566|4.968166|3.145406|3.195791|6.646681|3.215916|5.331491|2.863860|2.472560|2.249359|1.964079|1.820149|1.881106|2.119886|2.358526|20.297288|4.170308|0.214720|0.124092|0.107597|0.215484|0.500000| |2.539595|2.641308|3.098786|3.618952|3.362862|2.799685|4.387398|0.120388|6.297141|10.232480|12.423225|17.516082|8.891676|12.516046|5.841006|6.939701|6.529954|3.079776|5.216534|2.648820|2.275869|2.050532|1.794769|1.661273|1.711362|1.922149|2.138884|18.535992|3.838266|0.062605|0.066196|0.084896|0.098994|0.072179|0.500000| |2.806641|2.801693|3.247440|4.029562|4.036091|3.262985|4.747852|0.117857|7.669314|14.867920|12.503483|17.688846|8.839081|10.147610|5.049026|5.686582|7.212396|3.223402|5.230915|2.815569|2.364580|2.155505|1.866129|1.739673|1.822206|2.081990|2.309077|20.657496|3.926521|0.068675|0.068497|0.084890|0.127653|0.085736|0.301099|0.500000| |2.475039|2.473004|2.724880|3.082425|3.080977|2.729702|3.289030|0.087750|4.268138|7.238813|7.686461|8.856349|17.610609|16.903184|5.888910|5.020465|4.964791|2.390343|4.085828|2.109975|1.851633|1.700736|1.515248|1.422452|1.470153|1.633305|1.778415|15.031466|3.252522|0.062579|0.062482|0.072408|0.090359|0.072819|0.217319|0.208243|0.500000| |3.154019|3.074796|3.372144|3.933232|4.094991|3.592184|3.960800|0.101336|5.207375|8.515872|9.452719|8.863391|17.500020|16.543397|7.306804|5.871471|5.728972|2.681024|4.550484|2.322145|2.007956|1.826813|1.612000|1.504539|1.555720|1.740885|1.914006|16.477551|3.450922|0.078326|0.075538|0.086086|0.120213|0.095321|0.173969|0.215998|0.300257|0.500000| |3.164304|3.491166|3.921656|3.905557|3.456293|3.150353|3.906280|0.115999|4.191913|6.078369|7.697316|5.027985|5.884124|16.916418|17.606924|8.857376|5.398813|2.724414|5.028918|2.264813|2.018520|1.780971|1.590074|1.455097|1.459200|1.596629|1.782891|14.829274|3.509334|0.078714|0.091120|0.110402|0.089641|0.078204|0.130899|0.110439|0.132254|0.148092|0.500000| |4.009437|4.206286|4.673211|4.965101|4.639105|4.180270|4.595376|0.125335|5.132367|7.340341|9.485283|5.888634|7.305529|16.545377|17.501800|8.876833|6.128356|2.954311|5.275279|2.445116|2.132989|1.886768|1.666061|1.528394|1.548673|1.714786|1.918624|16.328570|3.631115|0.097024|0.103554|0.120224|0.119325|0.102693|0.134373|0.132584|0.148089|0.219166|0.300095|0.500000| |4.028307|4.803318|6.570497|6.881209|5.024680|4.091069|7.598649|0.254434|7.103814|8.742310|12.339243|5.654656|5.044029|10.200036|8.948704|17.685969|8.730820|4.230011|7.942672|3.207853|2.742473|2.318431|2.006585|1.794058|1.792083|1.994326|2.304643|19.969163|4.403130|0.093267|0.117168|0.193002|0.124626|0.095059|0.141431|0.127337|0.110381|0.132399|0.211983|0.219034|0.500000| |2.965423|3.330175|4.128201|4.450908|3.667234|3.074336|5.390397|0.174729|6.131367|8.223727|12.408501|6.920547|5.817692|12.477683|8.875036|17.515199|7.185406|3.555498|6.531098|2.849908|2.478342|2.142398|1.875811|1.695379|1.700280|1.883177|2.144219|18.289244|4.111764|0.071823|0.084632|0.121457|0.098331|0.075448|0.202325|0.141895|0.130499|0.133912|0.217371|0.174068|0.301415|0.500000| |2.561445|2.831665|3.281707|3.354879|2.930156|2.598441|3.743488|0.107054|3.031393|5.220603|3.530238|2.228906|1.949314|3.407361|2.115950|2.504384|8.379776|6.880512|12.528114|8.959015|17.775896|8.548336|6.490073|4.450295|3.840531|4.119556|5.648045|37.336654|15.253004|0.063983|0.074511|0.096978|0.078762|0.065338|0.060702|0.061748|0.049612|0.053629|0.056139|0.058363|0.076114|0.068490|0.500000| |1.671470|1.720314|1.843682|1.921449|1.854980|1.730368|2.041815|0.055708|1.875596|3.441184|2.272044|1.545158|1.391342|2.386999|1.415230|1.580127|4.252191|2.688065|4.495269|3.352147|4.083287|5.643946|9.015649|17.748032|8.800801|5.606327|4.956729|24.312470|16.668338|0.043751|0.045846|0.051698|0.052204|0.046269|0.042396|0.044081|0.036649|0.038579|0.037644|0.039289|0.045712|0.043404|0.105659|0.500000| |1.682327|1.693273|1.812883|1.943889|1.928409|1.787162|2.072160|0.055124|1.960064|3.708577|2.350529|1.622812|1.454441|2.450933|1.435667|1.596050|4.355386|2.621278|4.208236|3.287374|3.611148|4.950997|5.686957|8.906296|17.725110|8.979956|5.676234|27.478422|9.596221|0.043970|0.044441|0.049817|0.055687|0.048539|0.044273|0.047183|0.038511|0.040544|0.037750|0.040022|0.045557|0.043519|0.087794|0.213462|0.500000| 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