Version2.0 2020-07-17T07:54:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 06-Jun-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)c2c(nnn2c3c(non3)N)C(=O)NN=C(c4ccc(cc4)F)c5ccc(cc5)F C01435831 RHF 6-31G(d) (6D,7F) c1ccc(cc1)c2c(nnn2c3c(non3)N)C(=O)NN=C(c4ccc(cc4)F)c5ccc(cc5)F C01[X(C24H16F2N8O2)] 150 C1 572 Fc1ccc(cc1)C(=NNC(=O)c1nnn(c1c1ccccc1)c1nonc1N)c1ccc(cc1)F Fc1ccc(cc1)C(=NNC(=O)c1nnn(c1c1ccccc1)c1nonc1N)c1ccc(cc1)F Nc1nonc1n2nnc(C(=O)NN=C(c3ccc(F)cc3)c4ccc(F)cc4)c2c5ccccc5 InChIKey=ZKNCHNRMYMWXMR-UHFFFAOYSA-N InChI=1S/C24H16F2N8O2/c25-17-10-6-14(7-11-17)19(15-8-12-18(26)13-9-15)28-30-24(35)20-21(16-4-2-1-3-5-16)34(33-29-20)23-22(27)31-36-32-23/h1-13H,(H2,27,31)(H,30,35) InChI=1/C24H16F2N8O2/c25-17-10-6-14(7-11-17)19(15-8-12-18(26)13-9-15)28-30-24(35)20-21(16-4-2-1-3-5-16)34(33-29-20)23-22(27)31-36-32-23/h1-13H,(H2,27,31)(H,30,35)/f/h30H,27H2 c1ccc(cc1)c2c(nnn2c3c(non3)N)C(=O)NN=C(c4ccc(cc4)F)c5ccc(cc5)F C01[X(C24H16F2N8O2)] 150 C01 572 Fc1ccc(cc1)C(=NNC(=O)c1nnn(c1c1ccccc1)c1nonc1N)c1ccc(cc1)F Nc1nonc1[N]1[N][N][C]([C]1[C]1[CH][CH][CH][CH][CH]1)C(=O)N/N=C(/[C]1[CH][CH][C]([CH][CH]1)F)\[C]1[CH][CH][C]([CH][CH]1)F Nc1nonc1N2[N][N][C]([C]2[C]3[CH][CH][CH][CH][CH]3)C(=O)NN=C([C]4[CH][CH][C](F)[CH][CH]4)[C]5[CH][CH][C](F)[CH][CH]5 InChIKey=ZKNCHNRMYMWXMR-UHFFFAOYSA-N InChI=1S/C24H16F2N8O2/c25-17-10-6-14(7-11-17)19(15-8-12-18(26)13-9-15)28-30-24(35)20-21(16-4-2-1-3-5-16)34(33-29-20)23-22(27)31-36-32-23/h1-13H,(H2,27,31)(H,30,35) InChI=1/C24H16F2N8O2/c25-17-10-6-14(7-11-17)19(15-8-12-18(26)13-9-15)28-30-24(35)20-21(16-4-2-1-3-5-16)34(33-29-20)23-22(27)31-36-32-23/h1-13H,(H2,27,31)(H,30,35)/f/h30H,27H2 3515.1669849011 -1702.1786125 1-A 23639.9906 125 447 572 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.32517 -26.31129 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12.00000 12.00000 12.00000 14.00307 14.00307 14.00307 12.00000 12.00000 14.00307 15.99491 14.00307 14.00307 12.00000 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 11135.1516 34527.3673 44191.4597 0.99996 -0.00806 -0.00254 0.00805 0.99997 -0.00213 0.00256 0.00211 0.99999 1 0.00778 0.00251 0.00196 0.16208 0.05227 0.04084 13.32 22.25 25.99 34.15 43.18 63.75 67.50 71.41 77.79 93.26 98.62 119.74 166.18 196.53 208.54 262.90 266.95 290.17 298.95 370.86 382.36 394.25 435.21 446.52 464.40 513.81 552.40 569.60 603.05 612.91 639.01 643.74 648.09 654.66 664.42 674.41 717.99 748.21 786.20 814.35 816.28 834.47 839.31 867.81 928.50 934.55 971.68 985.20 990.05 1001.87 1042.94 1063.82 1080.45 1087.42 1106.05 1117.09 1135.86 1159.26 1164.06 1177.48 1214.70 1231.61 1279.40 1280.48 1305.26 1341.35 1351.53 1368.32 1371.56 1379.50 1409.44 1433.26 1500.16 1514.76 1553.66 1560.53 1570.99 1579.31 1585.69 1586.15 1601.77 1604.41 1607.83 1621.38 1626.28 1639.13 1657.13 1703.84 1708.03 1717.20 1734.18 1748.93 1767.43 1815.74 1836.86 1840.93 1847.45 1852.53 1858.48 1880.32 1887.14 1900.66 1926.50 1948.09 1995.69 2002.67 2004.91 2063.01 2076.00 2086.93 2127.06 2162.37 2244.11 2253.43 2256.28 2320.14 2328.13 2386.55 2400.73 2433.64 2443.29 2482.01 2538.28 2563.46 2564.20 2567.94 2569.93 2613.52 2614.93 2616.90 2622.75 2741.51 2746.02 2849.05 4837.12 4849.32 4858.11 4860.01 4868.13 4879.56 4882.84 4886.79 4898.42 4899.78 4902.66 4913.59 4920.28 5453.63 5524.46 5608.08 0.407774 0.435258 0.436202 0.342850 -1701.770838 -1701.743355 -1701.742411 -1701.835763 3.131041D-04 MUNgauss RevisionA2.0 retrievium 17-Jul-2020 DUDE c1ccc(cc1)c2c(nnn2c3c(non3)N)C(=O)NN=C(c4ccc(cc4)F)c5ccc(cc5)F C01435831 RHF 6-31G(d) (6D,10F) C1 486.136428 |X|Y|Z| 74.545392 132.322160 23.954362 61.822420 32 6 7 8 24 7 1 |36.858105| |13.753195|36.858105| |7.937034|13.769677|36.858105| |6.872433|7.941265|13.723645|36.858105| |7.950125|6.880967|7.924548|13.700020|36.858105| |13.748323|7.936759|6.864579|7.925388|13.776774|36.858105| |4.480629|5.069334|7.650647|12.874025|7.673354|5.073315|36.858105| |3.600512|4.110620|5.764507|7.277391|5.205638|3.892972|13.910331|36.858105| |2.959419|3.260275|4.238051|5.183315|4.173038|3.230166|8.609595|14.039483|53.358707| |2.993676|3.218889|4.115087|5.239353|4.401627|3.349325|8.575088|8.912360|20.697671|53.358707| |3.713359|3.980125|5.299161|7.607702|6.112743|4.288953|14.051895|8.963774|12.384817|19.400944|53.358707| |3.608727|3.696799|4.547847|6.103054|5.719867|4.243493|7.580909|5.425540|7.649473|11.117671|18.539836|36.858105| |2.985622|2.956390|3.425899|4.328157|4.416670|3.521023|5.056200|4.136002|6.184410|8.671157|10.217045|13.229506|36.858105| 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|2.026903|2.225269|2.449989|2.404100|2.159376|2.001890|2.555487|3.018830|3.786204|3.206515|3.075698|1.940282|1.758674|2.170859|2.881048|2.469831|2.402353|3.901798|7.143470|6.293116|9.340304|7.604999|13.625757|36.858105| |1.823668|1.981724|2.132566|2.077993|1.898009|1.790283|2.169550|2.484515|3.152050|2.739712|2.648752|1.705118|1.561581|1.948962|2.587193|2.192914|2.132266|3.061807|5.664558|4.716463|6.245203|5.042612|7.884635|13.818843|36.858105| |1.624446|1.752473|1.883309|1.850482|1.701640|1.604057|1.948389|2.220315|2.889995|2.536217|2.425889|1.576364|1.459629|1.826936|2.411054|2.026396|2.005726|2.648519|4.766898|4.123885|5.235943|4.475506|6.891845|8.015788|13.784313|36.858105| |1.577833|1.701201|1.849167|1.838503|1.685463|1.571836|1.972119|2.274313|3.027942|2.644145|2.486279|1.611157|1.499355|1.868028|2.449469|2.056098|2.075518|2.682002|4.677182|4.313095|5.440719|5.023553|7.876178|6.866510|7.905437|13.867703|36.858105| 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|2.347140|2.301927|2.585420|3.118662|3.231956|2.721025|3.584485|3.252696|5.051376|6.481322|6.363011|5.693291|9.562648|10.247707|8.874239|6.195916|25.983947|2.620728|4.195274|3.361537|2.871381|1.977118|1.717024|1.625794|1.456104|1.378825|1.428221|1.588765|2.833129|2.081374|2.100368|2.133334|2.147820|2.127334|2.095367|4.743830|0.058761|0.057153|0.068001|0.104081|0.074022|0.317524|0.500000| |2.532547|2.810674|3.464268|3.796751|3.181729|2.654135|4.961326|7.688709|11.283858|7.338902|6.072652|3.380301|2.954035|3.398930|4.412204|3.958700|4.111420|9.312955|10.792510|25.991908|12.647084|7.603769|4.777214|4.012832|3.117073|2.825105|3.035474|3.852422|5.311682|7.869491|6.113752|4.875372|4.648598|5.251124|6.912971|8.176472|0.061978|0.072051|0.103713|0.088136|0.066234|0.095407|0.073596|0.500000| |2.273146|2.517881|2.781769|2.703623|2.407290|2.231502|2.837762|3.358233|4.061400|3.417562|3.331575|2.082475|1.864918|2.297356|3.069251|2.654607|2.527383|4.534980|8.743984|7.014499|10.576067|7.076698|8.916731|17.763612|8.955042|5.682988|4.952238|5.660230|9.617528|4.564506|3.880830|3.033911|2.754380|2.951271|3.714506|5.201895|0.058313|0.068767|0.082919|0.063823|0.056740|0.054712|0.047208|0.117993|0.500000| |1.835024|1.988484|2.106480|2.031316|1.868787|1.785930|2.080769|2.339427|2.934273|2.579789|2.529179|1.640750|1.501589|1.885453|2.514273|2.126616|2.039501|2.858127|5.427920|4.234911|5.387765|4.098025|5.607728|8.881133|17.741941|8.949758|5.648288|4.956428|16.709767|3.198724|2.911280|2.427859|2.234309|2.345748|2.773862|4.373966|0.048388|0.055438|0.061849|0.049866|0.046379|0.043681|0.038751|0.077414|0.213814|0.500000| |1.451511|1.556472|1.683287|1.677688|1.548245|1.448440|1.797885|2.051297|2.764758|2.444488|2.293925|1.501068|1.408171|1.761965|2.303440|1.919995|1.954875|2.362236|4.099164|3.748541|4.530300|4.083771|5.607066|4.950904|5.643491|8.971133|17.743687|8.848647|16.702544|3.831056|3.619500|3.154914|2.938898|3.037347|3.445171|5.740318|0.038073|0.042753|0.049454|0.042364|0.037958|0.042550|0.037586|0.074659|0.107550|0.124623|0.500000| |1.638759|1.771373|1.969659|1.997270|1.812411|1.655008|2.217307|2.632779|3.636262|3.114450|2.836849|1.813935|1.691950|2.081091|2.703512|2.278299|2.368249|3.071802|5.073798|5.273916|6.540102|6.976473|8.895934|5.643997|4.957053|5.702257|8.980091|17.751672|9.637801|7.353199|6.353224|5.035780|4.600020|4.907711|6.100871|8.159721|0.042314|0.047966|0.058313|0.049885|0.042979|0.052464|0.045092|0.108558|0.124159|0.107633|0.214957|0.500000| |1.864165|1.970385|2.225663|2.380722|2.199839|1.953099|2.727107|3.324135|4.728170|3.961289|3.517384|2.198869|2.077891|2.485365|3.153967|2.664394|3.010491|3.788094|5.900708|6.763751|7.427898|7.033511|5.793436|4.419630|3.611358|3.526530|4.082876|5.391953|6.502678|8.907716|17.719940|8.947155|5.685710|4.947875|5.649504|9.622178|0.047475|0.051715|0.063850|0.062421|0.051009|0.067882|0.056642|0.149418|0.114253|0.085839|0.101269|0.161303|0.500000| |1.613166|1.686727|1.892604|2.042998|1.915791|1.703447|2.358756|2.768571|4.213214|3.729246|3.218110|2.076679|2.034084|2.440563|3.032558|2.506244|3.027870|2.876357|4.469127|4.772204|4.733287|4.086648|3.546348|2.889447|2.541618|2.589471|3.012519|3.647735|5.061187|5.611096|8.855774|17.744480|8.958232|5.642749|4.951038|16.726937|0.041326|0.044291|0.053995|0.055223|0.045001|0.069211|0.058196|0.111704|0.075671|0.062532|0.080660|0.117436|0.213695|0.500000| 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