Version2.1 2020-12-26T01:27:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2cc(ccc2c1)NC(=O)COC(=O)C[C@@H]3C(=O)Nc4cc(ccc4S3)C(F)(F)F C12426798 RHF 6-31G(d) (6D,7F) c1ccc2cc(ccc2c1)NC(=O)COC(=O)C[C@@H]3C(=O)Nc4cc(ccc4S3)C(F)(F)F C01[X(C23H17F3N2O4S1)] 144 C1 533 O=C(C[C@H]1Sc2ccc(cc2NC1=O)C(F)(F)F)OCC(=O)Nc1ccc2c(c1)cccc2 O=C(C[C@H]1Sc2ccc(cc2NC1=O)C(F)(F)F)OCC(=O)Nc1ccc2c(c1)cccc2 FC(F)(F)c1ccc2S[C@H](CC(=O)OCC(=O)Nc3ccc4ccccc4c3)C(=O)Nc2c1 InChIKey=UUNJFKGCYWVMBL-LJQANCHMSA-N InChI=1S/C23H17F3N2O4S/c24-23(25,26)15-6-8-18-17(10-15)28-22(31)19(33-18)11-21(30)32-12-20(29)27-16-7-5-13-3-1-2-4-14(13)9-16/h1-10,19H,11-12H2,(H,27,29)(H,28,31)/t19-/m1/s1 InChI=1/C23H17F3N2O4S/c24-23(25,26)15-6-8-18-17(10-15)28-22(31)19(33-18)11-21(30)32-12-20(29)27-16-7-5-13-3-1-2-4-14(13)9-16/h1-10,19H,11-12H2,(H,27,29)(H,28,31)/t19-/m1/s1/f/h27-28H c1ccc2cc(ccc2c1)NC(=O)COC(=O)C[C@@H]3C(=O)Nc4cc(ccc4S3)C(F)(F)F C01[X(C23H17F3N2O4S1)] 144 C01 533 O=C(C[C@H]1Sc2ccc(cc2NC1=O)C(F)(F)F)OCC(=O)Nc1ccc2c(c1)cccc2 O=C(N[C]1[CH]=[CH][C]2[C]([CH]1)[CH]=[CH][CH]=[CH]2)COC(=O)C[C@H]1S[C]2[CH][CH][C]([CH][C]2NC1=O)C(F)(F)F FC(F)(F)[C]1[CH][CH][C]2S[C@H](CC(=O)OCC(=O)N[C]3[CH][C]4C=CC=C[C]4C=C3)C(=O)N[C]2[CH]1 InChIKey=UUNJFKGCYWVMBL-LJQANCHMSA-N InChI=1S/C23H17F3N2O4S/c24-23(25,26)15-6-8-18-17(10-15)28-22(31)19(33-18)11-21(30)32-12-20(29)27-16-7-5-13-3-1-2-4-14(13)9-16/h1-10,19H,11-12H2,(H,27,29)(H,28,31)/t19-/m1/s1 InChI=1/C23H17F3N2O4S/c24-23(25,26)15-6-8-18-17(10-15)28-22(31)19(33-18)11-21(30)32-12-20(29)27-16-7-5-13-3-1-2-4-14(13)9-16/h1-10,19H,11-12H2,(H,27,29)(H,28,31)/t19-/m1/s1/f/h27-28H 3205.6660119855 -1985.138651 1-A 30795.6976 122 411 533 |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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97229 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3331.9339 3339.6152 3352.6829 3358.2139 3366.1892 3373.5928 3385.5655 3387.5128 3391.5722 3409.2541 3465.3380 3848.8692 3861.6759 5.1474 7.7101 17.2901 7.7722 7.8285 8.0732 7.4367 5.9507 7.6587 7.4671 6.1597 7.2040 7.6916 6.7354 7.5899 3.1474 4.9225 3.6397 7.3190 7.8425 5.0298 10.6243 7.8514 7.3072 6.9331 4.2770 7.8783 6.7898 5.8932 7.2497 3.2598 6.8942 6.2805 4.3455 2.4541 4.6174 2.4373 2.6279 6.7424 5.6132 9.4012 2.9004 3.8048 1.6863 2.0908 7.2002 2.9886 6.5242 3.0566 5.9346 5.5761 6.6728 9.6921 5.4800 4.0611 5.0229 4.8639 1.9848 5.5266 1.7476 5.8904 5.3756 1.2999 1.4052 5.1236 1.5734 4.4346 1.6833 1.5644 4.7521 4.0166 4.0448 3.1154 1.3387 3.4166 1.3517 2.6285 1.3178 1.3324 2.2468 4.3572 5.3939 2.5164 2.8263 2.8212 4.8943 1.8816 1.8776 1.1897 1.5507 1.6781 1.2456 10.1972 1.8352 2.3940 2.0661 3.0602 1.9303 1.7036 1.6026 1.2154 2.1626 1.5815 2.9238 2.7380 5.0592 5.4560 1.8707 2.2634 1.6908 1.7001 2.1891 1.1487 2.0222 1.1122 2.9143 3.0051 2.4622 2.1430 7.2480 5.1857 4.3456 5.4082 5.7062 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2181.26 2217.15 2244.11 2277.54 2299.97 2319.63 2357.39 2370.63 2372.28 2414.97 2434.23 2500.01 2559.11 2571.43 2615.36 2619.62 2658.41 2856.01 2876.72 2894.60 4637.97 4674.95 4740.83 4744.15 4793.91 4804.96 4823.76 4831.72 4843.20 4853.85 4871.07 4873.88 4879.72 4905.16 4985.85 5537.66 5556.09 0.396808 0.423525 0.424469 0.330203 -1984.741843 -1984.715126 -1984.714182 -1984.808448 3.161697D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE c1ccc2cc(ccc2c1)NC(=O)COC(=O)C[C@@H]3C(=O)Nc4cc(ccc4S3)C(F)(F)F C12426798 RHF 6-31G(d) (6D,10F) C1 474.086114 |X|Y|Z| 161.054579 63.444043 28.844187 66.548879 26 6 7 8 16 22 2 1 1 |36.858105| |13.443992|36.858105| |7.905686|14.027233|36.858105| |6.801020|7.890200|13.404191|36.858105| |4.517567|5.125367|7.675414|13.452486|36.858105| |3.775946|3.938429|5.109895|7.863521|13.973107|36.858105| |3.933827|3.778273|4.506345|6.788094|7.904593|13.404239|36.858105| |5.119103|4.525020|5.116895|7.856178|6.884025|7.937337|14.028745|36.858105| 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|1.343992|1.354846|1.475843|1.628911|1.816817|2.038436|2.003298|1.769397|1.610384|1.449364|3.157848|2.749627|5.095116|3.114857|6.818654|4.458576|7.096405|5.708442|6.992184|0.145077|6.372894|8.113812|10.680524|13.692659|7.926459|6.873820|7.910480|13.726029|36.858105| |1.378675|1.407834|1.548826|1.701889|1.926034|2.143873|2.046048|1.793375|1.651556|1.476257|3.401730|2.947804|5.216263|3.561858|7.750771|5.679020|9.791428|6.773078|10.480384|0.225325|6.882641|8.870192|8.592973|6.937898|4.719859|4.195660|4.718801|6.936223|10.762095|388.023441| |1.188330|1.170978|1.243305|1.363188|1.463645|1.624792|1.673176|1.534620|1.390652|1.285834|2.374575|1.986919|3.834788|2.043405|4.167008|2.409514|3.885070|2.809803|2.882591|0.069285|3.087195|4.772292|5.292370|5.045262|7.630954|12.663472|7.616350|5.057154|4.456041|22.416552|36.858105| |1.104984|1.091609|1.155273|1.256507|1.343434|1.475479|1.509816|1.395228|1.276932|1.187611|2.148207|1.773502|3.374539|1.833997|3.683093|2.151802|3.540134|2.470817|2.602776|0.063857|2.804781|4.412875|4.738218|4.315750|5.947605|8.137563|6.049989|4.358369|3.892896|20.525857|14.382650|97.533100| |1.226876|1.202233|1.272277|1.398296|1.492871|1.659909|1.727746|1.592855|1.437288|1.332514|2.400596|2.002281|3.907180|2.020007|4.059403|2.295747|3.703870|2.599234|2.594715|0.063067|2.679947|4.181772|4.377124|4.052430|5.364114|8.134706|6.863480|4.611813|3.860012|20.303385|14.408676|20.157277|97.533100| |1.170871|1.150652|1.218998|1.336869|1.431287|1.589851|1.645609|1.513221|1.368703|1.268368|2.315524|1.933088|3.741969|1.976020|4.042606|2.321635|3.719353|2.735976|2.760295|0.066669|3.044278|4.814314|5.213833|4.625754|6.946178|8.122226|5.315662|4.047366|3.861065|20.310823|14.396855|20.149147|20.091564|97.533100| 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