Version2.4 2021-05-21T15:10:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(cc(c1OCc2cccnc2)C)C(=O)Nc3nc([n-]n3)C(F)(F)F C32627376 RHF 6-31G(d) (6D,7F) Cc1cc(cc(c1OCc2cccnc2)C)C(=O)Nc3nc([n-]n3)C(F)(F)F C01[X(C18H15F3N5O2)] 123 C1 450 O=C(c1cc(C)c(c(c1)C)OCc1cccnc1)Nc1n[n-]c(n1)C(F)(F)F O=C(c1cc(C)c(c(c1)C)OCc1cccnc1)Nc1n[n-]c(n1)C(F)(F)F Cc1cc(cc(C)c1OCc2cccnc2)C(=O)Nc3n[n-]c(n3)C(F)(F)F InChIKey=GFAWORXNRUYXER-UHFFFAOYSA-M InChI=1S/C18H16F3N5O2/c1-10-6-13(15(27)23-17-24-16(25-26-17)18(19,20)21)7-11(2)14(10)28-9-12-4-3-5-22-8-12/h3-8H,9H2,1-2H3,(H2,23,24,25,26,27)/p-1 InChI=1/C18H16F3N5O2/c1-10-6-13(15(27)23-17-24-16(25-26-17)18(19,20)21)7-11(2)14(10)28-9-12-4-3-5-22-8-12/h3-8H,9H2,1-2H3,(H2,23,24,25,26,27)/p-1/fC18H15F3N5O2/h23H/q-1 Cc1cc(cc(c1OCc2cccnc2)C)C(=O)Nc3nc([n-]n3)C(F)(F)F C01[X(C18H15F3N5O2)] 123 C01 450 O=C(c1cc(C)c(c(c1)C)OCc1cccnc1)Nc1n[n-]c(n1)C(F)(F)F O=C([C]1[CH][C]([C]([C]([CH]1)C)OC[C]1[CH][CH][CH][N][CH]1)C)N[C]1[N][N][C]([N]1)C(F)(F)F C[C]1[CH][C]([CH][C](C)[C]1OC[C]2[CH][CH][CH][N][CH]2)C(=O)N[C]3[N][N][C]([N]3)C(F)(F)F InChIKey=WITYOEFISSTBMJ-UHFFFAOYSA-N InChI=1S/C18H15F3N5O2/c1-10-6-13(15(27)23-17-24-16(25-26-17)18(19,20)21)7-11(2)14(10)28-9-12-4-3-5-22-8-12/h3-8H,9H2,1-2H3,(H,23,24,25,26,27) InChI=1/C18H15F3N5O2/c1-10-6-13(15(27)23-17-24-16(25-26-17)18(19,20)21)7-11(2)14(10)28-9-12-4-3-5-22-8-12/h3-8H,9H2,1-2H3,(H,23,24,25,26,27)/f/h23H 2380.9574769421 -1410.6975779 1-A 21423.9265 101 349 450 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.19554 -26.19237 -26.19202 -20.52605 -20.41321 -15.51861 -15.47389 -15.40263 -15.39071 -15.38052 -11.35609 -11.24417 -11.24250 -11.22315 -11.22195 -11.22191 -11.20294 -11.19855 -11.19206 -11.17391 -11.17261 -11.16323 -11.16255 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0.1520 93.2009 14.7203 2.2365 10.0652 11.7919 2.3990 44.2331 18.9432 74.8203 18.8712 21.6257 24.7712 328.4956 550.9054 103.2585 158.8034 174.6442 47.4938 35.3013 3.1614 13.4644 103.1151 21.7890 138.5537 101.3412 4.7516 1.2311 9.2315 48.8500 32.1984 32.5315 6.4308 5.4439 10.0903 42.0004 221.3861 4.7118 261.1900 100.0848 505.5609 3.4417 27.9952 32.2049 7.9858 350.0784 37.3967 30.1981 34.1631 48.3476 32.8467 27.4584 29.1778 24.6468 35.7281 20.9627 10.7583 38.7281 1.7343 4.4443 32.7142 4.7001 4.9023 2.4189 1.3306 0.3777 0.3927 2.5623 0.6456 0.9351 0.8385 0.7498 1.2883 0.9681 1.7144 0.3032 0.8018 0.9854 3.4802 0.6524 2.4476 0.9424 0.4949 0.7730 0.6472 1.3780 1.3553 1.7800 0.3887 2.3363 0.4897 1.0741 0.4782 4.1800 1.9868 7.7489 2.6547 0.6600 5.7581 5.5771 0.4390 2.0715 4.2335 2.7747 0.6186 5.7613 2.7974 0.5124 4.0508 3.9003 2.9104 1.3028 22.6501 2.6043 0.4229 1.7136 1.8927 3.4987 6.4555 1.2599 3.7096 0.3251 18.6481 0.3564 7.0080 9.7913 6.8027 5.5656 5.6486 1.3646 12.7529 0.6357 24.8367 16.7687 7.1431 5.5009 2.0240 1.6380 3.1397 11.4843 9.2239 5.0660 2.2371 10.1745 1.2373 68.1084 1.5647 6.9462 6.4016 6.2356 12.5070 6.9816 2.4858 8.4263 7.5985 15.4547 18.8359 4.6286 3.7358 35.1291 7.3855 95.5641 64.3665 5.6996 3.9362 7.3543 142.9376 17.1443 67.2012 89.1962 18.1298 230.7204 31.5681 67.3394 74.4143 60.9794 67.6933 76.9495 111.6873 68.8539 168.9596 62.5668 86.7406 38.5840 0.7485 0.7486 0.7481 0.7440 0.7449 0.7247 0.7487 0.7477 0.7498 0.7386 0.6273 0.7246 0.6872 0.1511 0.7159 0.7347 0.7433 0.7485 0.7196 0.7354 0.6364 0.7438 0.6254 0.6797 0.5412 0.4277 0.2094 0.6466 0.7471 0.7383 0.7419 0.6429 0.3255 0.1945 0.1704 0.5657 0.7329 0.7165 0.1133 0.7392 0.7330 0.7476 0.3056 0.7276 0.0591 0.1975 0.7287 0.4574 0.6850 0.7360 0.4223 0.1450 0.0776 0.5658 0.2450 0.6944 0.1761 0.1785 0.7481 0.3482 0.1641 0.1230 0.5745 0.1026 0.0680 0.2255 0.2947 0.4769 0.7132 0.6583 0.2475 0.5081 0.2250 0.0853 0.6818 0.7497 0.4494 0.6484 0.5268 0.3953 0.1410 0.7308 0.6972 0.7399 0.2840 0.7356 0.7366 0.5407 0.7499 0.2182 0.6491 0.6668 0.4275 0.6297 0.7500 0.7443 0.7152 0.6428 0.5504 0.6742 0.3111 0.2224 0.3480 0.6976 0.5399 0.4761 0.5473 0.1898 0.0987 0.5818 0.0072 0.6038 0.7097 0.5370 0.7469 0.7408 0.3322 0.4686 0.2786 0.2483 0.2606 0.1550 0.1289 0.8562 0.8562 0.8559 0.8532 0.8538 0.8404 0.8563 0.8556 0.8570 0.8497 0.7710 0.8403 0.8146 0.2625 0.8344 0.8470 0.8527 0.8562 0.8369 0.8476 0.7778 0.8531 0.7696 0.8093 0.7023 0.5992 0.3463 0.7854 0.8552 0.8495 0.8518 0.7827 0.4912 0.3257 0.2912 0.7226 0.8458 0.8349 0.2036 0.8500 0.8459 0.8556 0.4681 0.8423 0.1115 0.3299 0.8431 0.6277 0.8131 0.8479 0.5938 0.2532 0.1440 0.7227 0.3935 0.8197 0.2994 0.3029 0.8559 0.5166 0.2819 0.2191 0.7298 0.1860 0.1273 0.3680 0.4553 0.6459 0.8326 0.7940 0.3968 0.6738 0.3674 0.1572 0.8108 0.8569 0.6201 0.7867 0.6900 0.5666 0.2471 0.8445 0.8216 0.8505 0.4423 0.8477 0.8483 0.7019 0.8571 0.3583 0.7872 0.8001 0.5990 0.7728 0.8571 0.8534 0.8339 0.7826 0.7100 0.8054 0.4745 0.3639 0.5163 0.8218 0.7012 0.6450 0.7074 0.3190 0.1797 0.7356 0.0142 0.7530 0.8302 0.6988 0.8551 0.8511 0.4987 0.6382 0.4358 0.3978 0.4134 0.2684 0.2284 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 6 6 6 6 6 6 6 8 6 6 6 6 6 7 6 6 6 8 7 6 7 6 7 7 6 9 9 9 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 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 12.00000 14.00307 14.00307 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 3534.5861 38410.4592 39982.6844 0.99999 0.00474 -0.00078 -0.00469 0.99866 0.05150 0.00103 -0.05150 0.99867 1 0.02450 0.00225 0.00217 0.51059 0.04699 0.04514 10.02 14.13 20.15 25.16 34.17 68.23 76.49 94.03 103.79 150.78 171.55 186.22 201.96 222.93 227.70 274.44 298.73 331.73 346.62 378.33 418.12 476.61 494.30 514.85 564.14 602.11 621.55 657.18 675.58 695.94 731.63 744.19 803.38 816.74 825.36 860.62 892.56 901.97 924.35 927.64 962.22 1011.15 1111.33 1129.09 1167.67 1179.23 1192.41 1226.20 1235.46 1245.46 1284.67 1325.44 1376.94 1481.18 1483.35 1501.75 1517.87 1518.36 1555.77 1601.23 1607.27 1609.13 1622.42 1625.68 1656.05 1664.68 1680.53 1681.03 1691.23 1698.92 1716.38 1766.97 1798.59 1812.29 1848.02 1877.44 1907.50 1928.41 1933.64 1943.13 1950.30 1985.25 2003.14 2016.18 2066.16 2133.64 2154.04 2226.12 2247.20 2259.49 2266.12 2300.28 2310.00 2329.48 2348.92 2353.70 2364.97 2384.54 2398.97 2410.13 2416.60 2431.81 2532.67 2575.76 2576.14 2605.85 2609.83 2813.74 4602.59 4611.78 4620.61 4667.23 4691.12 4693.12 4729.09 4742.07 4808.47 4834.54 4859.28 4871.23 4891.93 4917.69 5605.55 0.341666 0.365415 0.366359 0.279894 -1410.355912 -1410.332163 -1410.331218 -1410.417684 2.900084D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE Cc1cc(cc(c1OCc2cccnc2)C)C(=O)Nc3nc([n-]n3)C(F)(F)F C32627376 RHF 6-31G(d) (6D,10F) C1 390.117785 |X|Y|Z| 38.530737 26.006793 138.789448 51.810389 21 6 7 8 15 5 1 |36.858105| |12.603765|36.858105| |7.563482|13.736616|36.858105| |5.008799|7.872266|13.745932|36.858105| |4.436340|6.845529|7.975193|13.724378|36.858105| |4.987519|7.831450|6.853840|7.872321|13.727650|36.858105| |7.525928|13.695047|8.000249|6.887459|7.993593|13.702059|36.858105| |6.674784|7.975906|5.232933|4.600198|5.240277|8.012970|13.850816|73.516695| |5.614011|5.995129|4.323808|3.865889|4.297914|5.920520|8.095684|24.147003|36.858105| |4.308976|4.244770|3.286518|2.998105|3.295912|4.264453|5.213597|14.240623|12.610061|36.858105| |3.810275|3.775701|2.993487|2.773770|3.076020|3.950829|4.631577|12.319770|7.492103|13.758420|36.858105| |3.071400|2.982489|2.466253|2.308425|2.519810|3.081655|3.465830|8.202244|5.017647|7.985388|13.752657|36.858105| |2.809805|2.688126|2.257924|2.111197|2.272587|2.713428|3.034427|6.876209|4.508369|7.010930|8.004920|13.784987|36.858105| |2.973606|2.825419|2.363786|2.195054|2.346366|2.794331|3.161435|7.107703|5.075511|7.953368|6.875053|8.010573|14.410431|53.358707| |3.601890|3.443106|2.794866|2.565326|2.756128|3.368298|3.937170|9.242825|7.583707|13.709936|8.043970|7.080557|8.430478|19.666028|36.858105| |3.771765|4.994104|4.440903|5.004087|7.548188|12.606175|7.547978|11.995102|5.490238|4.357790|4.229851|3.319207|2.874763|3.949003|3.431555|36.858105| |3.813566|5.039888|7.674793|12.577771|7.450122|4.974074|4.451814|5.989548|2.974175|2.426135|2.272754|1.950612|1.808828|2.553225|2.143680|3.750209|36.858105| |3.708493|4.560953|6.795533|8.104697|5.325768|4.019978|3.845987|5.376328|2.680242|2.233404|2.108592|1.830458|1.703236|2.396404|1.992532|3.138765|15.893353|73.516695| |3.118462|3.978837|5.270526|7.920368|6.582861|4.470236|3.796931|5.320879|2.720853|2.252940|2.112705|1.832809|1.711384|2.417969|2.015721|3.630388|14.105294|14.881466|53.358707| |2.572260|3.099455|3.881576|5.036641|4.453881|3.372944|2.963665|4.355825|2.273305|1.935656|1.828345|1.615270|1.521699|2.145616|1.763081|2.912130|7.641383|11.473437|18.367133|36.858105| |2.307042|2.730231|3.269355|4.065369|3.821148|3.032224|2.667276|4.013845|2.145608|1.842954|1.732154|1.542328|1.466186|2.077045|1.700137|2.713975|5.308288|8.135139|11.041057|14.369503|53.358707| |2.040241|2.351853|2.772234|3.302557|3.093967|2.541679|2.283283|3.504245|1.874564|1.638721|1.554347|1.399036|1.333238|1.879557|1.522339|2.313082|4.237223|7.045598|7.676065|9.415874|19.393379|36.858105| |2.050881|2.349389|2.800340|3.304030|3.018670|2.475996|2.248714|3.445568|1.819406|1.596521|1.526105|1.374675|1.304050|1.828323|1.476745|2.231833|4.384884|7.739386|7.452983|9.072757|11.641293|14.639670|53.358707| |2.366193|2.770981|3.425967|4.192919|3.681389|2.903521|2.617658|3.918266|2.034340|1.761542|1.682997|1.500272|1.412546|1.978568|1.610183|2.541466|6.154742|10.934718|10.714742|14.590380|11.624172|9.035437|19.229461|53.358707| |1.787417|2.021979|2.314063|2.672033|2.564785|2.185131|1.982683|3.108502|1.687183|1.495020|1.419214|1.290275|1.238736|1.747911|1.404855|2.037650|3.216567|5.410788|5.453263|5.491994|10.506083|12.807402|10.567897|7.306525|36.858105| |1.708598|1.939117|2.181410|2.531314|2.512715|2.164506|1.939029|3.065092|1.668969|1.487012|1.416441|1.291078|1.239179|1.744622|1.398161|2.065507|2.940659|4.838401|4.995775|4.688936|8.804306|8.114549|7.673730|5.986468|14.274435|97.533100| |1.637980|1.826949|2.075634|2.350758|2.246415|1.941804|1.783135|2.822534|1.528465|1.368231|1.307636|1.196538|1.149345|1.614995|1.289306|1.819173|2.806114|4.871741|4.536739|4.393497|7.229407|8.131501|9.555866|6.431918|14.389832|20.124879|97.533100| |1.770119|1.982586|2.253481|2.551486|2.432797|2.102445|1.933714|3.048621|1.677154|1.485962|1.398832|1.274400|1.232685|1.751280|1.408622|1.954854|3.010819|5.083882|4.963842|4.683639|8.787089|8.109727|7.676750|5.977169|14.282344|20.185719|20.128792|97.533100| |17.591467|8.836931|5.686251|4.210790|3.976811|4.681977|7.018796|13.211973|5.950579|4.867083|4.457119|3.530030|3.148576|4.443403|3.932920|3.750043|3.280830|5.666122|3.754791|2.311382|2.844965|1.866246|2.556736|2.921772|1.650139|3.578890|3.423055|3.662635|0.500000| |17.521311|8.806587|6.174094|4.397410|3.956585|4.416550|6.278784|10.580145|5.815279|4.443088|3.724551|3.047119|2.880870|4.288400|3.885618|3.471742|3.475460|5.976285|3.987280|2.452847|3.052202|1.982164|2.682125|3.051265|1.754702|3.774095|3.609923|3.957923|0.302044|0.500000| |17.582486|8.887515|7.215310|4.749480|3.992191|4.191077|5.629822|8.778026|4.255717|3.484233|3.189888|2.670200|2.464047|3.510407|3.019540|3.244139|3.842669|6.995043|4.188014|2.575947|3.108554|2.044525|2.836698|3.287013|1.784545|3.800862|3.707904|3.971083|0.301045|0.302682|0.500000| |6.996612|8.907208|17.743652|8.999573|5.681351|4.944847|5.665794|7.492071|3.648049|2.895962|2.654673|2.239891|2.076829|2.961638|2.532861|3.552692|7.254456|13.591522|6.671571|3.807636|4.332079|2.758386|3.859059|4.725356|2.301125|4.800113|4.691723|5.072624|0.144485|0.164452|0.217828|0.500000| |3.548900|4.939134|5.661929|8.913498|17.725144|8.964299|5.677790|7.529182|3.629254|2.914680|2.766593|2.318175|2.101725|2.934575|2.487008|7.039187|6.857033|8.704416|9.814277|4.914703|5.798138|3.391340|4.442443|5.399560|2.789998|6.263037|5.439077|5.839570|0.090630|0.090029|0.090890|0.124801|0.500000| |4.620219|5.307101|4.136892|3.920286|4.548886|6.285798|7.311594|16.556815|17.539184|8.891788|6.024926|4.384817|4.063375|6.279015|6.570386|6.228153|3.033174|4.755114|3.884001|2.377829|3.097657|1.966869|2.564511|2.853495|1.775800|3.983439|3.588702|3.980866|0.128471|0.133599|0.102013|0.096266|0.108909|0.500000| |6.568453|6.345344|4.531500|3.858927|4.032019|5.131912|7.184366|16.523541|17.557513|8.904725|5.738812|4.271535|4.065370|6.476695|7.009668|4.448896|3.004215|4.880469|3.693912|2.276987|2.924540|1.879852|2.485307|2.777295|1.692026|3.731462|3.450997|3.816931|0.183208|0.213496|0.133848|0.108966|0.093941|0.302835|0.500000| |3.985871|4.081339|3.215455|2.998881|3.378840|4.444858|5.183636|14.067240|6.900953|8.927982|17.760280|8.879253|5.664661|6.746265|5.686837|4.826256|2.427155|3.992526|3.048411|1.923014|2.455128|1.617138|2.173216|2.414670|1.466130|3.292175|3.040793|3.226438|0.131392|0.103402|0.092975|0.078185|0.084026|0.156842|0.145809|0.500000| |2.775353|2.710239|2.283449|2.156712|2.351920|2.830839|3.113729|7.080262|4.067761|5.653832|8.875732|17.727547|8.915163|7.765396|5.060715|3.076910|1.843320|3.091805|2.362749|1.539820|1.998166|1.340062|1.799994|1.960783|1.237867|2.791643|2.594775|2.739429|0.088465|0.075227|0.068407|0.057971|0.060765|0.101169|0.098010|0.212330|0.500000| |2.448358|2.340023|2.005670|1.887611|2.018566|2.361005|2.594827|5.661385|3.594235|5.022551|5.663208|8.899486|17.701969|12.706878|5.918771|2.502215|1.641964|2.765037|2.125424|1.402122|1.845214|1.241037|1.654116|1.781625|1.159471|2.613232|2.431065|2.597451|0.075452|0.069606|0.060808|0.051777|0.052395|0.092239|0.092317|0.123970|0.213975|0.500000| |3.589961|3.421196|2.816553|2.577892|2.731391|3.266242|3.799732|8.382861|7.037109|8.896759|5.680943|5.055801|5.920608|12.748842|17.670987|3.244895|2.168635|3.581132|2.785744|1.794339|2.370316|1.554995|2.042072|2.219657|1.438778|3.213672|2.961859|3.271119|0.104719|0.111944|0.083889|0.071449|0.068422|0.181468|0.205552|0.124364|0.109304|0.130029|0.500000| |3.567731|4.508085|3.947472|4.292460|5.920144|8.793091|6.563845|11.620179|6.148355|4.874621|4.518397|3.539471|3.123411|4.376368|3.870365|17.542374|3.327500|5.011949|4.462404|2.690316|3.501384|2.195440|2.846745|3.186073|1.965076|4.504349|3.938911|4.297662|0.098626|0.094868|0.084443|0.089859|0.155084|0.218431|0.133914|0.135692|0.089032|0.074799|0.102292|0.500000| |3.679656|4.629114|3.996604|4.277830|5.827714|8.841412|6.807547|12.392432|5.340584|4.568818|4.796269|3.709708|3.084413|4.100182|3.499061|17.567124|3.303810|5.091685|4.275481|2.585178|3.265128|2.089841|2.781829|3.151552|1.854526|4.223141|3.775585|3.995753|0.106126|0.092570|0.088291|0.091021|0.150836|0.155626|0.117685|0.163009|0.097297|0.074355|0.088915|0.302785|0.500000| |3.217388|4.166443|3.987942|4.766585|7.292047|8.880633|5.585344|8.717435|4.212021|3.514961|3.458168|2.847950|2.510321|3.434143|2.903305|17.585535|3.784200|5.561116|5.223962|3.103369|3.963611|2.471361|3.225945|3.662752|2.173351|5.024307|4.344191|4.632217|0.087812|0.082801|0.079457|0.090854|0.225781|0.131832|0.099872|0.107641|0.074804|0.061926|0.077232|0.302376|0.301362|0.500000| |3.108612|4.021824|5.072546|7.649866|7.394444|4.941895|4.015957|5.619578|2.914038|2.387650|2.218772|1.915538|1.791776|2.544219|2.134264|4.066002|9.489519|10.896537|26.098516|9.504597|10.670888|5.188306|6.369164|8.078966|3.902113|8.379694|7.160615|8.152363|0.076788|0.082201|0.082979|0.125180|0.241466|0.087002|0.079997|0.065065|0.050125|0.045254|0.060407|0.103240|0.094473|0.121372|0.500000| 1408.777078 -8099.031346 3077.777578 -179.178560 -3791.655250 2380.957648 -1410.697601 2.001363 4062000000000001 4453CAEF648D5DE3 43D93568F0256705 4179448CFFFFFFFD 37A16C2614EA0800 435E5F57CD07202C