Version2.1 2021-01-13T20:43:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 02-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccnc1C(CNc2ccc(c(c2F)CC(=O)NCCONC(=[NH2+])N)C#N)(F)F C29042450 RHF 6-31G(d) (6D,7F) Cc1cccnc1C(CNc2ccc(c(c2F)CC(=O)NCCONC(=[NH2+])N)C#N)(F)F C01[X(C20H23F3N7O2)] 159 C1 526 N#Cc1ccc(c(c1CC(=O)NCCONC(=[NH2+])N)F)NCC(c1ncccc1C)(F)F N#Cc1ccc(c(c1CC(=O)NCCONC(=[NH2+])N)F)NCC(c1ncccc1C)(F)F Cc1cccnc1C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(N)=[NH2+])c2F InChIKey=JHSKBUNKGPCMBL-UHFFFAOYSA-O InChI=1S/C20H22F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30)/p+1 InChI=1/C20H22F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30)/p+1/fC20H23F3N7O2/h27,30H,25-26H2/q+1 Cc1cccnc1C(CNc2ccc(c(c2F)CC(=O)NCCONC(=[NH2+])N)C#N)(F)F C01[X(C20H23F3N7O2)] 159 C01 526 N#Cc1ccc(c(c1CC(=O)NCCONC(=[NH2+])N)F)NCC(c1ncccc1C)(F)F N#C[C]1[CH][CH][C]([C]([C]1CC(=O)NCCON[C]([NH2])[NH2])F)NCC([C]1[N][CH][CH][CH][C]1C)(F)F C[C]1[CH][CH][CH][N][C]1C(F)(F)CN[C]2[CH][CH][C](C#N)[C](CC(=O)NCCON[C](N)N)[C]2F InChIKey=UFNCPMAEAMKGIS-UHFFFAOYSA-N InChI=1S/C20H23F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29-30H,7-9,11,25-26H2,1H3,(H,27,31) InChI=1/C20H23F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29-30H,7-9,11,25-26H2,1H3,(H,27,31)/f/h27H 3134.5573323402 -1599.7446693 1-A 25057.2153 117 409 526 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.40591 -26.37817 -26.37433 -20.75505 -20.64329 -15.80047 -15.75975 -15.73849 -15.70614 -15.66326 -15.66144 -15.63712 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13.3429 25.8963 40.2990 19.3449 6.8317 75.8098 50.4750 0.2734 27.1219 54.2422 5.3870 17.1139 28.0536 40.3128 16.7636 39.0942 164.3946 96.6213 8.2309 11.6195 53.4242 110.4063 0.2771 1.1044 7.3660 20.8120 7.7497 88.1943 0.2020 40.2632 14.3356 3.2371 3.8327 6.7265 9.0610 1.0315 19.4246 37.0900 95.0362 6.9693 30.4555 17.4383 52.1714 1.2368 10.3446 109.7215 80.3806 93.4097 63.7742 99.7429 56.6658 40.2001 53.0049 4.2808 327.5660 35.5411 9.6145 43.0444 40.2359 0.2371 25.0765 2.3161 10.3412 7.4262 4.2602 50.2890 4.1003 78.8290 69.0350 5.4802 5.4993 408.5959 465.5612 243.1739 10.1963 0.9242 13.2028 518.8611 15.4404 177.7218 817.7485 283.1064 303.8380 8.1897 21.1913 21.3178 23.8100 29.2189 19.2768 5.1906 24.2965 9.6090 14.2679 8.8862 4.5061 19.0439 3.9595 19.7321 5.7010 792.1198 92.6962 228.7934 194.3391 54.6739 112.7694 135.0988 0.3088 1.9191 0.6196 0.3119 2.7641 1.1752 0.7812 1.6026 0.9684 1.0070 5.9386 0.4746 0.9727 1.4125 1.8621 1.8450 1.2419 1.9813 2.6466 1.6683 2.3420 0.6182 2.0218 0.6294 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0.5203 0.3765 0.5604 0.6439 0.4278 0.6245 0.7617 0.6576 0.7986 0.7362 0.4870 0.1877 0.0345 0.4371 0.1597 0.1465 0.8555 0.6330 0.8396 0.8361 0.8376 0.8532 0.6163 0.8568 0.6890 0.2706 0.3226 0.3539 0.5074 0.6849 0.2082 0.3735 0.3205 0.8519 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 6 6 6 6 7 6 6 6 7 6 6 6 6 6 6 9 6 6 8 7 6 6 8 7 6 7 1 1 7 6 7 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 1.00783 1.00783 14.00307 12.00000 14.00307 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 1.00783 1.00783 1.00783 4796.7492 42819.2773 45317.9585 1.00000 -0.00246 -0.00058 0.00246 0.99994 0.01022 0.00056 -0.01022 0.99995 1 0.01806 0.00202 0.00191 0.37624 0.04215 0.03982 16.41 22.25 32.06 48.01 56.31 70.21 75.97 107.68 122.26 135.07 159.27 177.26 182.01 191.67 197.16 213.98 219.24 247.66 261.57 273.57 293.52 341.78 347.61 387.36 411.66 459.43 477.74 493.82 503.51 521.19 530.69 536.26 553.44 586.88 593.69 604.23 637.72 653.38 693.96 702.93 713.82 739.79 744.32 792.36 794.63 811.12 833.85 848.21 879.81 886.53 914.92 921.95 938.64 990.54 1014.46 1023.65 1040.58 1053.10 1099.85 1106.81 1134.23 1194.38 1201.89 1250.33 1262.40 1300.94 1302.19 1325.20 1332.17 1355.44 1384.55 1452.22 1500.52 1517.46 1536.87 1549.71 1563.33 1570.63 1584.11 1593.66 1614.21 1619.90 1676.98 1694.51 1696.32 1699.60 1704.56 1737.83 1740.58 1773.23 1793.15 1809.06 1825.28 1846.97 1884.64 1914.44 1915.19 1917.15 1931.89 1934.03 1972.00 2004.16 2013.45 2032.04 2036.93 2074.38 2089.03 2157.62 2199.73 2219.94 2226.34 2263.10 2264.94 2281.98 2322.44 2324.53 2326.94 2340.42 2349.05 2356.95 2371.27 2375.66 2380.76 2384.48 2471.24 2477.85 2498.22 2519.62 2547.79 2566.69 2591.61 2603.29 2651.01 2701.35 2767.36 3695.69 4646.45 4650.09 4671.65 4689.79 4700.11 4740.66 4755.63 4766.67 4769.85 4770.65 4779.62 4853.95 4866.62 4881.29 4898.06 4919.02 5250.40 5457.50 5474.63 5496.32 5581.12 5592.30 5663.38 0.467527 0.496748 0.497692 0.403789 -1599.277142 -1599.247922 -1599.246977 -1599.340881 3.149556D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE Cc1cccnc1C(CNc2ccc(c(c2F)CC(=O)NCCONC(=[NH2+])N)C#N)(F)F C29042450 RHF 6-31G(d) (6D,10F) C1 450.186533 |X|Y|Z| 148.932250 46.071145 27.451420 57.322817 15 6 7 13 2 |36.858105| |12.593771|36.858105| |7.569734|13.728804|36.858105| |5.022204|7.912805|13.772222|36.858105| |4.477412|6.947130|8.036536|13.806501|36.858105| |5.024835|7.950637|6.954521|8.056784|14.431000|53.358707| |7.414934|13.634123|8.078401|7.054869|8.372969|19.688579|36.858105| |6.279071|7.491605|5.044082|4.520053|5.256640|10.861141|12.557733|36.858105| |4.194108|4.929248|3.877628|3.814086|4.729880|9.542786|7.437143|12.556136|36.858105| |3.603862|3.849441|3.102800|2.990497|3.487928|6.255221|5.019309|7.914707|13.188045|53.358707| |2.873857|3.058724|2.589372|2.557828|2.974440|5.057056|3.810253|5.140460|7.726563|19.172437|36.858105| |2.564884|2.808217|2.459078|2.508074|2.976116|4.948171|3.497921|4.316189|6.465534|10.662836|13.649030|36.858105| |2.167720|2.333589|2.090472|2.137684|2.481184|3.949840|2.791916|3.294361|4.404650|7.060213|7.910898|13.798138|36.858105| |2.021500|2.120993|1.896933|1.909846|2.164994|3.405262|2.473853|2.935664|3.704561|6.240632|6.792327|7.900104|13.743144|36.858105| |2.156537|2.215445|1.948645|1.925123|2.156261|3.425745|2.567012|3.145416|3.879999|7.101885|7.776552|6.787146|7.873553|13.531169|36.858105| |2.544828|2.610130|2.238092|2.185223|2.463120|4.028202|3.087969|4.003484|5.106709|10.920671|13.550401|7.986523|6.989647|8.050351|13.975231|36.858105| |2.680316|2.652844|2.244937|2.142454|2.361524|3.841891|3.057022|4.024488|4.660071|9.774640|8.162532|5.303603|4.685608|5.292850|8.167493|14.209968|97.533100| |1.944470|1.956876|1.735446|1.700445|1.867044|2.908803|2.203736|2.642969|3.065669|5.343628|4.993526|4.413214|4.979272|7.424328|12.608989|7.663489|15.476427|36.858105| |1.799874|1.813785|1.625007|1.598361|1.747467|2.691053|2.025170|2.380462|2.719885|4.556323|4.060093|3.704005|4.153866|5.698956|7.502523|5.553925|11.940191|12.507699|36.858105| |1.751799|1.789277|1.615613|1.605671|1.767622|2.711198|2.009569|2.332454|2.701485|4.414013|3.962606|3.793041|4.374603|5.870631|6.673667|5.049539|10.228803|7.955696|15.785565|73.516695| |1.699364|1.688750|1.518231|1.482580|1.599860|2.440425|1.853413|2.156360|2.385388|3.916161|3.302398|2.986734|3.228966|4.102403|5.132017|4.298925|10.126166|7.850530|14.148772|15.132197|53.358707| |1.568842|1.559613|1.415682|1.385862|1.487007|2.243327|1.696061|1.938006|2.114913|3.367547|2.761790|2.548656|2.727928|3.296252|3.836355|3.380485|7.936892|4.995309|7.719260|12.070821|17.847395|36.858105| |1.405880|1.404915|1.288753|1.269920|1.360542|2.031911|1.521779|1.711968|1.867769|2.910901|2.389449|2.278301|2.487868|2.978948|3.267045|2.832605|6.424102|4.106729|5.742239|9.891635|10.358178|12.497895|36.858105| |1.388539|1.403657|1.293786|1.286045|1.387056|2.067499|1.530766|1.711966|1.892454|2.921508|2.429213|2.376422|2.648553|3.163849|3.316572|2.828580|6.181887|3.957719|5.562677|11.137021|8.227230|7.974016|13.341952|73.516695| |1.286519|1.304077|1.210003|1.207709|1.300840|1.925726|1.417953|1.570714|1.733829|2.642036|2.193119|2.188596|2.467710|2.911956|2.941901|2.504032|5.401344|3.429134|4.376271|8.547065|6.208628|5.292474|8.191010|24.827445|53.358707| |1.301877|1.329736|1.235598|1.240439|1.344439|1.991670|1.455311|1.610521|1.799879|2.735632|2.307196|2.358272|2.736072|3.255680|3.145886|2.613329|5.472452|3.569724|4.370716|8.832603|5.684511|4.362783|5.684693|14.893442|19.055152|36.858105| |1.412717|1.451008|1.341421|1.349578|1.474977|2.202880|1.604644|1.791534|2.036575|3.129864|2.706884|2.801104|3.356048|4.143540|3.886573|3.101049|6.300823|4.351302|5.403519|11.776459|6.361465|4.536438|5.273696|13.233679|11.259523|14.735222|53.358707| |1.505376|1.544095|1.418436|1.422462|1.558099|2.344095|1.714939|1.934000|2.209791|3.447275|3.009387|3.058966|3.641223|4.618442|4.496687|3.531960|7.173407|5.139421|7.118131|17.745130|7.860336|5.525412|6.004899|15.394563|10.303365|9.504901|25.702595|0.500000| 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|7.040916|8.931630|17.716609|8.929158|5.686392|6.797591|5.696619|4.083268|3.227046|3.670467|2.289838|2.171862|1.878221|1.725770|1.778103|2.021523|4.606225|1.605382|1.510097|2.661672|1.937193|1.333950|1.218096|2.166397|1.554527|1.162183|1.707302|0.036750|0.035223|1.483941|1.531535|1.912655|8.554821|8.646189|0.158478|0.148761|0.226034|0.500000| |4.087197|5.625720|8.878372|17.740079|8.912825|7.786416|5.048167|3.603323|3.166570|3.498703|2.253814|2.235732|1.942581|1.745028|1.748159|1.955020|4.307592|1.557988|1.473605|2.638931|1.868546|1.291077|1.190849|2.147487|1.550921|1.170264|1.724970|0.036942|0.035829|1.501994|1.558846|1.952837|7.244121|7.238759|0.101077|0.098089|0.113530|0.213824|0.500000| 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