Version2.1 2021-01-07T20:43:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 15-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)C[C@@H](C(=O)OC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@H]1c3ccccc3OC(F)(F)F C31811911 RHF 6-31G(d) (6D,7F) COC(=O)C[C@@H](C(=O)OC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@H]1c3ccccc3OC(F)(F)F C01[X(C20H22F3N4O6)] 159 C1 539 COC(=O)[C@@H](NC(=O)N1CCc2c([C@H]1c1ccccc1OC(F)(F)F)[nH+]c[nH]2)CC(=O)OC COC(=O)[C@@H](NC(=O)N1CCc2c([C@H]1c1ccccc1OC(F)(F)F)[nH+]c[nH]2)CC(=O)OC COC(=O)C[C@H](NC(=O)N1CCc2[nH]c[nH+]c2[C@H]1c3ccccc3OC(F)(F)F)C(=O)OC InChIKey=QIMBSVKKIORREB-SUMWQHHRSA-O InChI=1S/C20H21F3N4O6/c1-31-15(28)9-13(18(29)32-2)26-19(30)27-8-7-12-16(25-10-24-12)17(27)11-5-3-4-6-14(11)33-20(21,22)23/h3-6,10,13,17H,7-9H2,1-2H3,(H,24,25)(H,26,30)/p+1/t13-,17+/m0/s1 InChI=1/C20H21F3N4O6/c1-31-15(28)9-13(18(29)32-2)26-19(30)27-8-7-12-16(25-10-24-12)17(27)11-5-3-4-6-14(11)33-20(21,22)23/h3-6,10,13,17H,7-9H2,1-2H3,(H,24,25)(H,26,30)/p+1/t13-,17+/m0/s1/fC20H22F3N4O6/h24-26H/q+1 COC(=O)C[C@@H](C(=O)OC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@H]1c3ccccc3OC(F)(F)F C01[X(C20H22F3N4O6)] 159 C01 539 COC(=O)[C@@H](NC(=O)N1CCc2c([C@H]1c1ccccc1OC(F)(F)F)[nH+]c[nH]2)CC(=O)OC COC(=O)[C@@H](NC(=O)N1CCC2=C([C@H]1[C]1[CH][CH][CH][CH][C]1OC(F)(F)F)[NH][CH][NH]2)CC(=O)OC COC(=O)C[C@H](NC(=O)N1CCC2=C(N[CH]N2)[C@H]1[C]3[CH][CH][CH][CH][C]3OC(F)(F)F)C(=O)OC InChIKey=AHDFSWAVGWJFHD-SUMWQHHRSA-N InChI=1S/C20H22F3N4O6/c1-31-15(28)9-13(18(29)32-2)26-19(30)27-8-7-12-16(25-10-24-12)17(27)11-5-3-4-6-14(11)33-20(21,22)23/h3-6,10,13,17,24-25H,7-9H2,1-2H3,(H,26,30)/t13-,17+/m0/s1 InChI=1/C20H22F3N4O6/c1-31-15(28)9-13(18(29)32-2)26-19(30)27-8-7-12-16(25-10-24-12)17(27)11-5-3-4-6-14(11)33-20(21,22)23/h3-6,10,13,17,24-25H,7-9H2,1-2H3,(H,26,30)/t13-,17+/m0/s1/f/h26H 3819.0918122017 -1735.3575863 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2.3870 3.4001 2.2243 0.9822 3.7571 2.9969 2.3232 1.1222 1.5444 2.1374 2.4245 2.3947 2.5117 2.1741 1.7334 2.0376 1.9543 1.2572 1.2627 1.6077 2.3671 1.8431 1.8185 1.6935 1.5775 1.9899 2.2207 2.6437 2.0307 1.7803 4.7323 5.9484 2.4163 5.0759 2.6474 2.0151 9.2654 2.5513 1.8995 1.9526 2.3751 1.8994 2.6598 2.3684 1.6730 2.8988 2.0413 1.9660 1.9079 2.0374 1.6621 1.6807 1.6824 3.8171 1.6976 3.6001 4.1479 3.3729 5.3840 10.7761 11.7894 11.3119 24.1990 26.9132 27.9924 6.5706 6.5505 6.4388 6.7209 6.4492 6.9859 7.0240 7.0291 7.1343 7.2901 7.3278 7.3214 7.3938 7.4168 7.3608 7.4608 7.5451 7.5584 7.9316 9.3446 9.3007 9.5349 1.4101 3.7281 1.1545 2.1181 0.5295 2.5663 0.8741 4.6995 2.7228 3.3596 4.1793 1.6715 1.3025 1.2037 4.2602 0.3445 4.6873 0.4661 2.3026 1.8856 6.5639 6.2214 1.9178 4.3071 1.3329 7.9829 2.0022 12.5017 8.3231 32.3251 54.8933 5.9250 6.3528 11.2799 3.8062 8.5460 13.8366 7.3433 17.1896 75.4553 2.2092 32.4221 12.1486 1.9702 4.9779 39.8818 5.2569 23.1423 11.5072 6.3804 17.7991 24.6414 5.1237 37.7699 1.6892 12.4289 17.3026 11.0808 95.1191 28.0078 36.1536 27.6269 12.9195 15.3714 26.6982 5.1518 9.2239 19.7774 4.6158 21.9190 2.5036 5.6348 5.4828 2.7393 4.9276 1.5777 45.8604 24.5211 89.1808 1.3346 1.0085 4.0384 16.8952 25.9152 3.1475 16.5489 26.5562 35.3397 24.7632 3.8333 3.8411 11.2244 128.8422 73.0806 27.3353 26.4224 5.2914 9.4575 95.3838 76.2176 129.6406 113.3250 14.8825 647.4259 168.2537 597.3063 65.5726 128.1173 425.6572 222.6580 47.3994 8.2330 336.0589 42.8343 108.7656 127.6358 32.1838 17.0765 14.8542 36.7059 11.4285 31.7455 6.9045 6.1451 6.7996 37.6617 5.6679 40.2461 32.2418 289.5606 43.2155 1.6111 6.1635 56.1606 388.5341 305.5758 288.9108 6.6179 14.1848 31.8185 23.3189 31.1007 2.7337 10.5494 7.2440 2.3976 29.5863 20.8643 2.0561 19.2176 18.1545 1.0984 7.7343 1.1888 1.9995 24.6439 308.9723 67.7956 154.2581 0.3552 1.1239 0.8614 0.6355 0.4401 0.5044 0.1292 2.4794 0.3768 0.4417 0.0940 2.9580 1.7778 2.6216 2.5681 0.2228 0.1012 0.8000 0.1038 1.1376 1.1097 1.2660 0.8982 0.9156 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0.8291 0.5894 0.8434 0.7642 0.2462 0.2478 0.7925 0.6397 0.1778 0.2968 0.0618 0.3277 0.0134 0.7101 0.8441 0.2921 0.2943 0.8507 0.8538 0.5882 0.7912 0.7965 0.8424 0.5604 0.3099 0.2251 0.4185 0.4537 0.2863 0.4266 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 8 6 8 6 6 1 6 8 8 6 7 6 8 7 6 6 6 6 7 1 6 7 1 6 1 6 6 6 6 6 6 8 6 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 15.99491 15.99491 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 18.99840 18.99840 18.99840 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 1.00783 1.00783 11842.9093 17098.2819 19425.5940 0.99953 0.03019 0.00587 -0.03001 0.99914 -0.02850 -0.00673 0.02831 0.99958 1 0.00731 0.00507 0.00446 0.15239 0.10555 0.09291 15.36 26.26 47.10 50.69 60.63 71.05 75.29 85.30 102.58 107.79 119.44 131.55 140.19 161.95 196.25 221.35 232.28 251.42 260.00 268.54 289.53 311.30 317.17 343.13 382.00 396.63 410.18 443.57 458.44 524.62 541.35 544.63 555.94 577.74 600.00 654.77 669.80 730.61 747.56 764.21 777.69 785.29 824.82 850.99 895.85 954.56 964.28 969.51 994.89 998.18 1051.40 1058.12 1074.82 1075.43 1086.08 1127.38 1136.26 1167.07 1223.61 1239.37 1240.71 1261.93 1291.64 1313.27 1324.20 1377.52 1414.53 1433.62 1451.39 1460.76 1475.61 1482.98 1501.12 1510.15 1524.13 1581.84 1602.48 1604.60 1633.80 1638.47 1650.27 1715.17 1722.97 1731.96 1755.62 1767.97 1816.75 1835.68 1853.25 1865.44 1868.72 1881.50 1893.31 1911.45 1913.40 1917.88 1921.86 1937.24 1944.14 1959.52 1978.33 1990.08 2007.13 2021.83 2035.29 2053.38 2060.37 2095.52 2104.56 2120.27 2136.70 2166.83 2194.01 2229.37 2258.13 2266.28 2314.34 2332.64 2339.16 2350.55 2353.88 2354.37 2361.71 2365.67 2367.86 2370.74 2372.49 2373.68 2393.21 2453.96 2458.19 2567.06 2604.23 2669.17 2815.76 2870.03 2899.03 4649.84 4653.40 4687.28 4689.64 4692.10 4729.59 4733.21 4770.97 4802.32 4806.07 4816.89 4838.17 4840.08 4846.15 4871.64 4893.76 4917.75 4926.80 5021.15 5502.89 5507.84 5556.01 0.463292 0.492092 0.493036 0.399310 -1734.894294 -1734.865495 -1734.864550 -1734.958276 3.143585D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE COC(=O)C[C@@H](C(=O)OC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@H]1c3ccccc3OC(F)(F)F C31811911 RHF 6-31G(d) (6D,10F) C1 471.149144 |X|Y|Z| 81.722440 51.892324 62.253296 64.150828 15 6 7 12 3 |36.858105| |13.415207|73.516695| |8.129431|25.703796|36.858105| |7.176969|15.296515|15.997245|73.516695| |5.199539|14.563194|12.591647|14.041235|36.858105| |3.900549|9.179252|7.490578|11.875102|12.448343|36.858105| |3.796528|8.513088|6.911288|12.269870|8.879417|17.671338|0.500000| |3.099682|7.016422|4.922960|7.786959|7.614130|12.502945|0.249149|36.858105| |2.736631|6.009346|4.041393|6.543507|5.678131|7.957979|0.169726|16.033995|73.516695| |2.952461|6.600247|4.418694|6.950337|6.435837|8.109619|0.209038|14.499578|15.258706|73.516695| |2.457852|5.295643|3.357189|5.385232|4.471807|5.167388|0.135470|8.137319|12.699339|23.771628|36.858105| |3.667983|8.104110|6.357498|11.399304|7.790880|13.207200|0.258208|7.814999|12.436185|9.447653|3.994284|53.358707| |3.122487|6.442517|4.772884|9.410203|5.208251|7.875462|0.211472|5.911719|9.976943|7.903739|3.536871|18.995366|36.858105| |2.854691|5.799339|4.208833|8.341229|4.587600|6.919753|0.220014|5.666581|9.212439|8.135531|3.663298|11.439852|15.916192|73.516695| |2.865819|5.672303|3.968354|7.896309|4.070522|5.216342|0.137676|4.295718|7.748874|6.055725|2.872993|11.206147|13.661141|14.948395|53.358707| |2.407588|4.631195|3.121230|6.202482|3.172760|3.941541|0.109693|3.484091|6.342683|5.177557|2.549264|7.138303|7.885532|12.647715|17.744200|36.858105| |2.397980|4.473189|2.987525|6.160428|2.896136|3.457975|0.100747|2.987423|5.229204|4.629656|2.277750|5.822878|5.926115|10.593464|10.408237|12.422588|36.858105| |2.639615|4.800434|3.172867|6.707656|2.935089|3.331325|0.095171|2.793473|4.848378|4.335817|2.120061|5.661964|5.236727|8.523255|9.479425|7.909852|12.762840|36.858105| |2.985534|5.454427|3.618045|7.644499|3.290154|3.644319|0.100067|2.982651|5.199754|4.536190|2.196842|6.505229|5.625245|8.274773|10.862150|6.990363|7.574278|14.203379|36.858105| |3.032109|5.287863|3.356396|7.061196|2.943409|3.082996|0.084822|2.555495|4.426474|3.986925|1.951450|5.155390|4.113088|6.338390|6.952787|4.672327|5.239597|8.719088|13.766950|53.358707| 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