Version2.1 2020-12-27T03:52:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 13-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)NCC(=O)Nc1ccc(c(c1F)F)F)OC(=O)C[C@H]2C(=O)Nc3ccccc3S2 C12425820 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)NCC(=O)Nc1ccc(c(c1F)F)F)OC(=O)C[C@H]2C(=O)Nc3ccccc3S2 C01[X(C21H18F3N3O5S1)] 147 C1 535 O=C(Nc1ccc(c(c1F)F)F)CNC(=O)[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C O=C(Nc1ccc(c(c1F)F)F)CNC(=O)[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F InChIKey=VTIDQKHDYYHXTQ-BONVTDFDSA-N InChI=1S/C21H18F3N3O5S/c1-10(20(30)25-9-16(28)26-13-7-6-11(22)18(23)19(13)24)32-17(29)8-15-21(31)27-12-4-2-3-5-14(12)33-15/h2-7,10,15H,8-9H2,1H3,(H,25,30)(H,26,28)(H,27,31)/t10-,15-/m0/s1 InChI=1/C21H18F3N3O5S/c1-10(20(30)25-9-16(28)26-13-7-6-11(22)18(23)19(13)24)32-17(29)8-15-21(31)27-12-4-2-3-5-14(12)33-15/h2-7,10,15H,8-9H2,1H3,(H,25,30)(H,26,28)(H,27,31)/t10-,15-/m0/s1/f/h25-27H C[C@@H](C(=O)NCC(=O)Nc1ccc(c(c1F)F)F)OC(=O)C[C@H]2C(=O)Nc3ccccc3S2 C01[X(C21H18F3N3O5S1)] 147 C01 535 O=C(Nc1ccc(c(c1F)F)F)CNC(=O)[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C O=C(N[C]1[CH][CH][C]([C]([C]1F)F)F)CNC(=O)[C@@H](OC(=O)C[C@@H]1S[C]2[CH][CH][CH][CH][C]2NC1=O)C C[C@H](OC(=O)C[C@@H]1S[C]2[CH][CH][CH][CH][C]2NC1=O)C(=O)NCC(=O)N[C]3[CH][CH][C](F)[C](F)[C]3F InChIKey=VTIDQKHDYYHXTQ-BONVTDFDSA-N InChI=1S/C21H18F3N3O5S/c1-10(20(30)25-9-16(28)26-13-7-6-11(22)18(23)19(13)24)32-17(29)8-15-21(31)27-12-4-2-3-5-14(12)33-15/h2-7,10,15H,8-9H2,1H3,(H,25,30)(H,26,28)(H,27,31)/t10-,15-/m0/s1 InChI=1/C21H18F3N3O5S/c1-10(20(30)25-9-16(28)26-13-7-6-11(22)18(23)19(13)24)32-17(29)8-15-21(31)27-12-4-2-3-5-14(12)33-15/h2-7,10,15H,8-9H2,1H3,(H,25,30)(H,26,28)(H,27,31)/t10-,15-/m0/s1/f/h25-27H 3353.7800422896 -2039.2648448 1-A 26257.1011 124 411 535 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12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 11055.8121 41861.2308 48282.0076 0.99997 -0.00680 0.00396 0.00680 0.99998 0.00012 -0.00396 -0.00009 0.99999 1 0.00783 0.00207 0.00179 0.16324 0.04311 0.03738 9.00 14.92 20.25 23.66 41.36 59.38 68.28 75.45 97.95 112.10 116.77 121.14 156.22 185.24 215.57 236.26 250.99 269.04 274.49 276.52 311.23 369.61 382.23 424.63 425.93 435.42 458.06 473.02 476.56 482.13 513.32 524.60 570.00 603.82 618.44 659.61 692.46 707.25 749.07 758.84 789.04 820.25 835.08 854.48 857.04 873.33 879.71 903.69 922.55 939.44 946.95 973.31 979.54 1038.10 1067.40 1078.16 1082.16 1101.60 1137.37 1160.23 1183.78 1202.28 1223.67 1227.00 1248.52 1354.25 1370.99 1384.29 1407.41 1450.46 1468.00 1515.61 1542.20 1546.19 1560.74 1560.88 1581.98 1601.73 1608.37 1637.83 1642.19 1666.45 1684.09 1710.10 1741.98 1759.40 1761.99 1789.70 1800.97 1820.88 1878.81 1892.94 1901.90 1936.78 1948.09 1981.26 1984.01 1993.69 2010.43 2015.16 2015.68 2036.17 2075.58 2125.63 2128.53 2134.26 2164.52 2238.35 2247.63 2255.36 2276.25 2318.39 2355.63 2364.48 2367.73 2372.91 2382.45 2393.66 2447.15 2471.06 2522.89 2568.55 2590.53 2625.53 2660.10 2791.04 2835.88 2849.20 2900.29 4632.87 4635.26 4642.42 4683.79 4735.95 4742.65 4770.77 4787.34 4793.86 4833.43 4851.11 4866.94 4886.53 4901.67 4997.88 5541.22 5566.69 5608.78 0.405497 0.434271 0.435215 0.338228 -2038.859348 -2038.830574 -2038.829629 -2038.926617 3.252993D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE C[C@@H](C(=O)NCC(=O)Nc1ccc(c(c1F)F)F)OC(=O)C[C@H]2C(=O)Nc3ccccc3S2 C12425820 RHF 6-31G(d) (6D,10F) C1 481.091927 |X|Y|Z| 69.144439 37.457950 141.679219 71.592766 25 6 7 8 16 20 3 1 1 |36.858105| |12.521245|36.858105| |8.864593|17.648140|0.500000| |7.586138|12.510914|0.250951|36.858105| |6.493069|8.077724|0.198975|15.837377|73.516695| |5.390718|7.777419|0.170551|14.214024|15.137874|53.358707| |4.008130|5.024645|0.121538|7.901202|12.364383|18.091177|36.858105| |3.249547|3.940004|0.097384|5.176125|8.026086|10.770726|12.532944|36.858105| |3.231894|3.947956|0.096990|4.778700|7.067044|9.789301|7.992456|15.895274|73.516695| |2.701597|3.135638|0.079766|3.974060|6.640093|7.150102|7.920132|14.034339|14.955904|53.358707| |2.292500|2.603595|0.067116|3.113964|5.216626|5.310439|5.049718|7.675096|11.656441|18.468260|36.858105| |2.183650|2.476119|0.063889|2.846946|4.659899|4.826984|4.193745|6.243612|11.663232|10.433860|13.718726|36.858105| |1.888313|2.101448|0.054843|2.358082|3.918836|3.836825|3.223710|4.298491|7.963540|6.952433|7.920220|13.732482|36.858105| |1.735922|1.909432|0.050183|2.150651|3.652366|3.419360|2.909724|3.676731|6.431699|6.201376|6.849759|7.947177|13.867874|36.858105| |1.786252|1.962723|0.051618|2.254575|3.894785|3.571246|3.146775|3.902823|6.416714|7.092396|7.885898|6.875980|7.985504|13.816812|36.858105| 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|6.043641|8.031735|0.211139|5.299341|7.302765|6.751616|3.631049|3.311592|6.460868|3.651535|2.355279|2.361502|2.041590|1.821804|1.816382|2.029756|4.416826|3.667770|3.677513|25.495939|36.858105| |5.808897|7.082176|0.220605|4.666358|6.859852|5.620374|3.167017|2.850436|5.397128|3.237878|2.103024|2.091508|1.834075|1.659037|1.662527|1.846085|4.060698|3.394315|3.376469|15.254680|16.064797|73.516695| |4.289238|5.162355|0.134022|4.080509|5.822887|5.732730|3.275508|3.205986|6.567939|3.564738|2.367522|2.452955|2.136946|1.877562|1.836119|2.024696|4.318394|3.683313|3.806851|14.460476|12.609045|14.127758|36.858105| |3.518115|3.904920|0.106513|3.153721|4.746605|4.306413|2.597120|2.554578|5.107208|2.953468|2.004971|2.085962|1.865412|1.658744|1.615418|1.752061|3.750571|3.279609|3.416386|9.225016|7.552082|11.970190|12.441338|36.858105| |3.421777|3.836046|0.109792|3.074822|4.695740|4.104677|2.490811|2.416067|4.742429|2.817623|1.908047|1.966848|1.765236|1.582895|1.550107|1.680907|3.624016|3.164227|3.267946|8.583088|7.190307|13.383664|8.904117|17.663624|0.500000| |2.799591|3.095642|0.084368|2.664861|4.082960|3.758055|2.355245|2.398727|4.861035|2.820964|1.960866|2.083967|1.891386|1.671163|1.604214|1.716763|3.631914|3.252526|3.469618|6.995957|4.972749|7.967010|7.615476|12.531958|0.252877|36.858105| |2.529421|2.841514|0.079142|2.501325|3.874751|3.543181|2.258989|2.317637|4.675125|2.754412|1.929517|2.057625|1.880594|1.664085|1.592791|1.696193|3.582210|3.234081|3.467658|6.224847|4.313424|7.152435|5.973695|8.031959|0.212453|15.931175|73.516695| |2.580286|2.768010|0.073785|2.436578|3.765526|3.472659|2.215270|2.289404|4.658689|2.719870|1.914983|2.057066|1.886069|1.662906|1.583854|1.681293|3.537644|3.212359|3.472370|6.146504|4.076306|6.462620|5.856310|7.733107|0.161308|13.984943|15.173712|53.358707| |2.701177|2.799083|0.072927|2.455898|3.800103|3.481621|2.217140|2.276789|4.607390|2.704583|1.897857|2.027537|1.856835|1.642705|1.570139|1.669472|3.523964|3.189711|3.428418|6.186695|3.967090|6.223695|5.410047|6.488346|0.135077|7.667039|9.532436|18.514552|36.858105| |2.399444|2.461229|0.063694|2.230298|3.491919|3.204040|2.091543|2.185407|4.424377|2.634255|1.877720|2.028593|1.881715|1.662596|1.575353|1.658885|3.479442|3.201717|3.493131|5.288939|3.213561|5.068916|4.110185|4.455270|0.100217|5.169873|7.340811|10.760805|13.709569|36.858105| |2.369558|2.359569|0.060484|2.151426|3.402012|3.064916|2.016176|2.089378|4.167074|2.538217|1.807117|1.934258|1.800056|1.604921|1.528972|1.608938|3.393981|3.123501|3.379782|4.949465|2.923125|4.656594|3.519053|3.684603|0.085447|3.914644|5.752686|7.052125|7.926907|13.788916|36.858105| 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