Version2.4 2021-04-30T01:14:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@H]2C(=C(NC(=O)N2)C)C(=O)OC C00078626 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@H]2C(=C(NC(=O)N2)C)C(=O)OC C01[X(C14H16N2O3)] 99 C1 317 COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(cc1)C COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(cc1)C COC(=O)C1=C(C)NC(=O)N[C@H]1c2ccc(C)cc2 InChIKey=DKVKSVGPBRENPW-LBPRGKRZSA-N InChI=1S/C14H16N2O3/c1-8-4-6-10(7-5-8)12-11(13(17)19-3)9(2)15-14(18)16-12/h4-7,12H,1-3H3,(H2,15,16,18)/t12-/m0/s1 InChI=1/C14H16N2O3/c1-8-4-6-10(7-5-8)12-11(13(17)19-3)9(2)15-14(18)16-12/h4-7,12H,1-3H3,(H2,15,16,18)/t12-/m0/s1/f/h15-16H Cc1ccc(cc1)[C@H]2C(=C(NC(=O)N2)C)C(=O)OC C01[X(C14H16N2O3)] 99 C01 317 COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(cc1)C COC(=O)C1=C(C)NC(=O)N[C@H]1[C]1[CH][CH][C]([CH][CH]1)C COC(=O)C1=C(C)NC(=O)N[C@H]1[C]2[CH][CH][C](C)[CH][CH]2 InChIKey=DKVKSVGPBRENPW-LBPRGKRZSA-N InChI=1S/C14H16N2O3/c1-8-4-6-10(7-5-8)12-11(13(17)19-3)9(2)15-14(18)16-12/h4-7,12H,1-3H3,(H2,15,16,18)/t12-/m0/s1 InChI=1/C14H16N2O3/c1-8-4-6-10(7-5-8)12-11(13(17)19-3)9(2)15-14(18)16-12/h4-7,12H,1-3H3,(H2,15,16,18)/t12-/m0/s1/f/h15-16H 1453.4192301915 -873.0088384 1-A 5237.9695 69 248 317 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.60600 -20.53934 -20.51945 -15.61085 -15.58669 -11.38196 -11.37849 -11.32141 -11.29015 -11.28231 -11.24093 -11.23948 -11.23561 -11.23558 -11.23257 -11.23231 -11.22882 -11.22866 -11.22396 -1.47092 -1.41216 -1.36013 -1.29005 -1.23217 -1.15955 -1.10091 -1.05491 -1.01584 -1.01461 -0.97776 -0.95304 -0.90332 -0.86615 -0.83321 -0.82598 -0.79347 -0.76510 -0.72823 -0.69759 -0.68300 -0.67558 -0.67335 -0.66626 -0.64069 -0.63625 -0.63056 -0.62916 -0.59814 -0.59108 -0.58498 -0.58137 -0.57900 -0.57147 -0.56824 -0.54909 -0.54626 -0.53366 -0.52238 -0.49884 -0.48858 -0.48396 -0.47936 -0.45871 -0.44257 -0.43722 -0.39823 -0.33854 -0.33269 -0.31675 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11409 0.14216 0.15004 0.21956 0.23508 0.24544 0.24687 0.26017 0.26707 0.27347 0.28096 0.28481 0.29254 0.30026 0.31274 0.32086 0.32248 0.33065 0.33175 0.33792 0.35059 0.35521 0.37679 0.39332 0.40336 0.41100 0.42735 0.46481 0.46776 0.48511 0.50034 0.50140 0.50962 0.52426 0.52845 0.55429 0.58443 0.60635 0.62767 0.68293 0.69120 0.70062 0.71371 0.72324 0.73161 0.73793 0.74403 0.74754 0.75252 0.76470 0.78523 0.79032 0.79898 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5.4330 5.5221 7.8408 10.4315 6.8955 1.0377 1.0418 1.0291 1.1024 1.0869 1.1021 1.0986 1.1026 1.1088 1.1090 1.0890 1.0889 1.0952 1.0952 1.0776 1.0794 0.0012 0.0028 0.0011 0.0062 0.0081 0.0188 0.0382 0.0146 0.0293 0.0628 0.0332 0.0703 0.1224 0.2354 0.2558 0.4211 0.3167 0.2674 0.4708 0.4568 0.3955 0.8194 0.6606 0.2657 0.4744 0.6860 0.4098 0.7628 0.7274 1.8188 1.4984 1.1838 1.8260 2.4024 4.3577 3.2971 2.1489 2.4229 0.8619 0.6676 2.3357 0.9679 1.0740 2.2066 1.2018 1.4051 1.9097 1.2378 1.2450 1.7290 2.0235 4.2140 2.9675 1.2653 2.4491 1.5730 2.1669 2.5807 1.6942 2.3807 3.5376 1.7167 6.2361 1.9003 3.0088 1.7270 1.8153 2.8814 1.7208 2.2919 1.8540 1.6390 1.8908 1.7397 1.6805 2.8918 1.9120 4.1190 10.0989 10.8377 15.4182 23.6977 16.0752 6.2730 6.4269 6.4149 6.8824 6.8629 6.9890 7.1073 7.2207 7.2672 7.3219 7.1934 7.1991 7.3244 7.3417 9.4786 9.6329 0.0652 0.3598 0.0649 0.8475 1.6194 0.0690 1.3313 0.4516 1.1248 0.8520 0.8804 7.7844 0.0614 1.9563 3.9258 2.6989 16.5339 1.7233 5.1115 6.9549 3.8012 15.7327 10.6801 12.4650 4.3024 23.1722 111.5572 16.4121 55.3470 2.3774 30.7291 6.4185 4.0324 52.8737 55.6385 26.4448 12.6194 27.1000 29.8916 0.2718 7.8607 2.0088 4.4160 6.0320 2.8928 19.8866 10.5041 4.8488 2.8019 26.8418 95.6111 47.4617 92.3941 4.1488 11.4658 8.4245 3.1333 0.7422 36.9458 349.6376 120.5745 19.2252 380.1833 23.0000 106.8796 41.7009 1.8673 15.3268 25.3686 73.7310 5.9442 5.0686 19.1257 10.5567 6.9281 77.9861 8.7070 16.9462 0.7056 4.2776 444.9253 433.4303 848.6495 42.7048 32.7432 44.5329 30.3034 17.3425 25.2917 16.7030 1.5537 30.2055 25.8962 21.5200 10.8112 42.7000 4.7083 49.9393 104.1406 4.7483 3.4659 1.0326 2.0161 2.7277 1.6893 0.1784 0.3564 0.1832 0.1188 0.3192 0.2349 0.5877 1.3977 2.9359 2.0782 0.8979 0.5969 1.9277 1.5123 0.2908 1.8960 4.1021 2.5349 1.8478 2.0860 2.5226 3.3692 2.9577 8.0908 1.2886 1.3073 2.2439 15.4842 2.2827 3.7688 9.8926 18.4480 0.6671 2.7080 1.0273 2.0662 2.6478 8.8535 3.7432 3.3384 0.9680 1.7637 0.1310 2.8333 4.1514 2.8944 1.7357 4.9189 4.3254 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12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 15.99491 12.00000 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 3866.31093 5914.22682 8197.53652 0.99994 0.01031 0.00319 -0.01024 0.99971 -0.02196 -0.00342 0.02193 0.99975 1 0.02240 0.01465 0.01057 0.46679 0.30515 0.22016 42.32 50.99 55.42 73.68 91.00 109.23 187.73 201.65 217.15 239.41 261.31 281.79 312.99 391.90 474.33 496.29 514.74 550.85 575.11 596.77 658.72 661.50 776.85 805.77 825.70 850.67 891.49 957.70 970.96 1007.92 1040.81 1162.25 1186.84 1218.19 1237.50 1277.87 1295.18 1323.36 1342.36 1368.28 1489.02 1553.69 1572.26 1579.57 1581.83 1595.03 1609.66 1675.21 1689.10 1719.39 1745.38 1787.46 1809.40 1867.29 1870.07 1885.37 1892.03 1925.99 1937.59 1983.94 2062.93 2078.77 2136.20 2165.04 2237.66 2252.27 2255.12 2282.77 2333.25 2335.59 2344.91 2347.59 2355.37 2361.88 2361.98 2371.34 2373.65 2435.74 2555.56 2625.94 2628.48 2825.18 2861.96 4608.63 4655.69 4679.84 4683.40 4710.05 4720.20 4767.58 4796.68 4798.73 4816.35 4817.61 4819.68 4847.49 4853.21 5559.08 5599.64 0.306669 0.324103 0.325047 0.258967 -872.702169 -872.684735 -872.683791 -872.749872 2.216368D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1ccc(cc1)[C@H]2C(=C(NC(=O)N2)C)C(=O)OC C00078626 RHF 6-31G(d) (6D,10F) C1 260.116093 |X|Y|Z| 41.902330 54.180075 23.380789 37.581921 12 6 7 10 2 |36.858105| |12.609050|36.858105| |7.535895|13.765897|36.858105| |5.002484|7.891926|13.705238|36.858105| |4.403806|6.767220|7.892702|13.778537|36.858105| |5.015830|7.884558|6.912009|8.000956|13.669155|36.858105| |7.549628|13.654973|8.001776|6.921936|7.900397|13.815401|36.858105| |3.254850|4.387327|4.995147|7.538598|12.472850|7.475632|4.989658|36.858105| |3.044236|3.991797|4.828316|7.450794|8.994584|5.601138|4.206032|17.628191|0.500000| |2.872178|3.689108|3.955752|5.235443|7.464876|6.077630|4.293125|12.527283|0.249111|36.858105| |2.575187|3.190291|3.258920|4.009189|5.457160|5.186564|3.811283|7.646422|0.163189|14.187469|36.858105| |2.521824|3.096599|3.108542|3.749922|5.079348|5.061155|3.749628|6.801660|0.144948|8.111061|13.836543|53.358707| |2.638793|3.277717|3.352527|4.120841|5.573576|5.283919|3.903678|7.606608|0.162394|6.717833|7.793278|18.771640|36.858105| |2.435727|2.930626|2.951640|3.467095|4.364173|4.317054|3.430962|5.286930|0.123662|4.723219|5.411434|11.538511|15.883934|73.516695| |2.926141|3.775067|4.088129|5.467073|7.721383|6.121543|4.351389|13.050602|0.258331|7.836590|6.980049|11.300722|14.134264|15.009632|53.358707| |2.256942|2.686136|2.695132|3.148376|3.949276|3.937589|3.146923|4.845272|0.115275|7.477451|12.625570|10.707096|5.095715|7.290803|6.146607|36.858105| |2.757888|3.449149|3.761925|4.789551|5.849616|4.867856|3.805744|7.403554|0.193507|12.944508|7.790110|6.994155|4.427989|6.159287|6.859480|6.370736|36.858105| |2.483024|2.989918|3.155695|3.762916|4.406242|3.999898|3.295877|5.145535|0.135200|8.004112|6.645518|6.115836|3.734252|5.402453|5.403736|6.876513|15.931029|73.516695| |2.911725|3.664785|4.268331|5.630816|6.069737|4.644834|3.793184|7.046554|0.217484|8.205517|5.343962|5.558247|3.851792|5.529083|6.342198|4.429686|14.348936|15.336096|73.516695| |2.669579|3.198198|3.670292|4.393232|4.372082|3.638987|3.198399|4.636923|0.141100|5.233895|3.990816|4.338792|3.001560|4.497055|4.714500|3.647846|8.143961|12.944362|23.927833|36.858105| |17.543968|8.839863|5.867313|4.289420|3.951011|4.598866|6.719713|3.015013|0.077838|2.657041|2.438698|3.329784|2.588628|4.337143|3.836024|2.143646|2.500145|4.027190|4.608483|2.364871|0.500000| |17.542393|8.839474|5.878641|4.293650|3.951129|4.593986|6.703209|3.010458|0.077883|2.764539|2.505859|3.296650|2.471246|4.047221|3.658516|2.244185|2.709446|4.426245|5.022750|2.641815|0.302294|0.500000| 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|2.350655|2.779997|2.738811|3.128769|3.883583|4.022306|3.284139|4.422625|0.105431|6.578781|8.887500|8.282807|4.304264|6.315128|5.388187|17.631604|6.289601|13.158005|7.809041|3.735850|0.061596|0.065977|0.059640|0.066903|0.081026|0.130273|0.087836|0.161311|0.091349|0.500000| |2.100723|2.459334|2.436207|2.791095|3.448056|3.527272|2.884763|4.120009|0.098974|5.597480|8.902956|10.557970|4.989870|7.541299|5.632721|17.582424|4.710319|8.806966|6.345304|3.024227|0.056220|0.057987|0.053623|0.060050|0.073349|0.115710|0.077690|0.247973|0.095304|0.300205|0.500000| |2.085664|2.456660|2.514189|2.942286|3.552106|3.405094|2.788716|4.414756|0.111340|6.638580|8.881220|8.190405|4.361627|6.395092|5.517224|17.638347|6.465852|13.445739|8.054582|3.840722|0.054803|0.057582|0.054009|0.062541|0.079472|0.105053|0.073044|0.159387|0.093099|0.304669|0.300422|0.500000| 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