Version2.4 2021-04-30T20:03:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(=O)[nH]cc1C(=O)NCC(=O)Nc2c[nH]nc2 C51414368 RHF 6-31G(d) (6D,7F) c1cc(=O)[nH]cc1C(=O)NCC(=O)Nc2c[nH]nc2 C01[X(C11H11N5O3)] 84 C1 307 O=C(Nc1c[nH]nc1)CNC(=O)c1ccc(=O)[nH]c1 O=C(Nc1c[nH]nc1)CNC(=O)c1ccc(=O)[nH]c1 O=C(CNC(=O)C1=CNC(=O)C=C1)Nc2c[nH]nc2 InChIKey=VMHLBFNTBXUBGF-UHFFFAOYSA-N InChI=1S/C11H11N5O3/c17-9-2-1-7(3-12-9)11(19)13-6-10(18)16-8-4-14-15-5-8/h1-5H,6H2,(H,12,17)(H,13,19)(H,14,15)(H,16,18) InChI=1/C11H11N5O3/c17-9-2-1-7(3-12-9)11(19)13-6-10(18)16-8-4-14-15-5-8/h1-5H,6H2,(H,12,17)(H,13,19)(H,14,15)(H,16,18)/f/h12-14,16H c1cc(=O)[nH]cc1C(=O)NCC(=O)Nc2c[nH]nc2 C01[X(C11H11N5O3)] 84 C01 307 O=C(Nc1c[nH]nc1)CNC(=O)c1ccc(=O)[nH]c1 C(C(=O)N[C]1[CH][NH][N][CH]1)NC(=O)[C]1=CN[C]([CH]=[CH]1)=O O=C(CNC(=O)C1=CNC(=O)C=C1)N[C]2[CH][N]N[CH]2 InChIKey=VMHLBFNTBXUBGF-UHFFFAOYSA-N InChI=1S/C11H11N5O3/c17-9-2-1-7(3-12-9)11(19)13-6-10(18)16-8-4-14-15-5-8/h1-5H,6H2,(H,12,17)(H,13,19)(H,14,15)(H,16,18) InChI=1/C11H11N5O3/c17-9-2-1-7(3-12-9)11(19)13-6-10(18)16-8-4-14-15-5-8/h1-5H,6H2,(H,12,17)(H,13,19)(H,14,15)(H,16,18)/f/h12-14,16H 1292.7717942680 -919.8026531 1-A 9282.8536 68 239 307 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.55608 -20.52664 -20.52591 -15.65032 -15.63457 -15.62486 -15.59484 -15.59384 -11.37872 -11.36141 -11.35934 -11.31901 -11.29129 -11.28184 -11.28004 -11.27850 -11.25162 -11.24850 -11.24174 -1.42641 -1.40205 -1.40130 -1.39755 -1.29249 -1.27359 -1.24772 -1.12437 -1.11354 -1.07338 -1.05098 -1.00475 -0.90119 -0.88704 -0.85965 -0.84700 -0.81785 -0.80218 -0.79121 -0.75039 -0.73161 -0.69898 -0.69211 -0.67673 -0.67647 -0.67298 -0.64147 -0.63362 -0.63315 -0.62016 -0.62004 -0.61380 -0.59487 -0.59299 -0.58054 -0.57925 -0.54967 -0.54380 -0.48955 -0.47861 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0.2821 0.7476 0.1705 0.6508 0.1108 0.6386 0.2856 0.7500 0.6323 0.7389 0.3213 0.1476 0.5132 0.6893 0.1556 0.6547 0.2967 0.7500 0.4273 0.4545 0.5686 0.1532 0.2703 0.4987 0.3802 0.2329 0.3127 0.0365 0.7500 0.4535 0.2038 0.2863 0.3277 0.2697 0.2640 0.1411 0.1358 0.2897 0.8571 0.8571 0.8571 0.8571 0.8571 0.8571 0.8571 0.8464 0.8571 0.2547 0.7750 0.8571 0.6914 0.8570 0.6800 0.6587 0.8571 0.8571 0.2005 0.8568 0.8571 0.8571 0.8554 0.8571 0.7644 0.8185 0.8571 0.4882 0.8571 0.8571 0.8571 0.6230 0.8571 0.1812 0.8571 0.8571 0.6673 0.8571 0.3869 0.2232 0.5050 0.7476 0.8571 0.8571 0.8571 0.3687 0.4400 0.8555 0.2913 0.7885 0.1995 0.7795 0.4443 0.8571 0.7747 0.8498 0.4864 0.2572 0.6783 0.8160 0.2693 0.7913 0.4576 0.8571 0.5988 0.6249 0.7249 0.2657 0.4256 0.6655 0.5509 0.3778 0.4765 0.0704 0.8571 0.6240 0.3386 0.4451 0.4937 0.4248 0.4177 0.2474 0.2391 0.4492 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 6 6 6 8 7 1 6 6 6 8 7 6 6 8 7 6 6 7 1 7 6 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 1.00783 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1289.6879 15974.0254 17252.7277 1.00000 0.00218 0.00002 -0.00218 1.00000 0.00011 -0.00002 -0.00011 1.00000 1 0.06716 0.00542 0.00502 1.39936 0.11298 0.10461 8.95 12.40 30.30 61.02 83.85 131.56 141.91 191.28 221.89 286.34 356.86 409.58 499.79 523.05 566.40 580.12 602.63 692.10 706.64 721.70 749.74 785.24 808.42 929.68 968.32 990.29 1009.90 1072.20 1089.14 1093.43 1172.71 1191.13 1236.73 1278.69 1299.76 1339.95 1394.91 1451.93 1474.17 1527.95 1551.02 1579.76 1583.92 1607.42 1616.17 1667.50 1739.74 1799.95 1825.82 1854.45 1902.47 1922.22 1947.29 1972.43 1992.94 2047.50 2070.86 2116.89 2181.10 2240.12 2251.51 2292.36 2333.01 2374.03 2405.36 2441.58 2480.24 2501.23 2629.55 2641.09 2744.07 2814.81 2835.89 4637.14 4684.49 4861.79 4918.30 4951.46 4961.88 5040.65 5544.34 5568.67 5623.45 5658.38 0.247182 0.263191 0.264135 0.197027 -919.555472 -919.539462 -919.538518 -919.605626 2.250813D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(=O)[nH]cc1C(=O)NCC(=O)Nc2c[nH]nc2 C51414368 RHF 6-31G(d) (6D,10F) C1 261.086189 |X|Y|Z| 28.040126 91.697386 9.389737 28.902148 16 6 7 11 5 |36.858105| |14.198680|36.858105| |7.809672|13.087476|36.858105| |5.352838|8.030717|15.878680|73.516695| |7.032511|8.008495|13.707582|15.069476|53.358707| |5.139725|5.817300|9.416083|14.010294|25.987339|0.500000| |8.011812|6.913641|7.836353|9.675274|19.229532|0.259550|36.858105| |13.213053|7.834741|6.669060|8.355110|11.008814|0.162695|14.111143|36.858105| |7.287412|4.978083|4.389515|6.119958|7.038630|0.118722|7.877073|12.809811|36.858105| |5.159733|3.981312|3.793446|5.488428|6.357587|0.113861|6.977442|8.094650|15.764150|73.516695| |6.427480|4.426894|3.691689|5.330370|5.429925|0.093862|5.254129|7.860658|14.146903|15.205062|53.358707| |4.332779|3.320639|2.901410|4.362421|4.267947|0.076975|3.939231|5.061430|7.877349|12.473384|18.082429|36.858105| |3.769001|2.992316|2.567042|3.942842|3.621038|0.065830|3.160125|3.964143|5.170944|8.068951|10.790905|12.523835|36.858105| |4.065171|3.222046|2.674688|4.111113|3.657239|0.065886|3.118173|3.976704|4.784965|7.102177|9.830462|7.991415|15.864554|73.516695| |2.981638|2.471373|2.181929|3.418049|3.088534|0.057288|2.643969|3.150901|3.966897|6.661492|7.157781|7.904972|14.112433|15.020499|53.358707| |2.565134|2.188865|1.937794|3.083699|2.697275|0.050442|2.247623|2.624585|3.120174|5.236233|5.342666|5.057772|7.765353|11.880053|18.456570|36.858105| |2.178186|1.898090|1.711390|2.754704|2.390092|0.045237|1.970636|2.242361|2.622724|4.524389|4.269314|3.919241|5.130888|8.040613|10.531454|13.980205|36.858105| |2.009814|1.777544|1.600139|2.597940|2.206906|0.041868|1.791921|2.027134|2.304038|3.932631|3.701105|3.216245|4.138668|7.048732|7.349860|8.805812|14.162503|53.358707| |1.819355|1.627219|1.477010|2.414220|2.036033|0.038851|1.641131|1.834861|2.062820|3.549579|3.247515|2.772611|3.412684|5.844132|5.808872|6.081492|9.053216|26.125833|0.500000| |2.145858|1.896222|1.683361|2.730404|2.293331|0.043238|1.852749|2.119469|2.377202|3.968358|3.876129|3.272087|4.375784|8.024256|7.197469|8.517427|8.576817|19.629835|0.263970|53.358707| |2.510803|2.171488|1.899976|3.044804|2.592088|0.048389|2.120768|2.478652|2.830116|4.640934|4.801760|4.141440|6.143474|11.601297|10.152552|13.449501|8.660286|12.381716|0.174708|19.896140|36.858105| |17.724224|9.170845|5.595939|7.627677|6.853002|0.110678|5.676330|8.703065|6.622937|8.319613|9.572694|4.690659|4.317089|8.790447|4.499665|2.854906|2.375378|2.996305|0.054882|3.253713|2.844845|0.500000| |8.992996|17.765181|8.829311|12.815723|7.757758|0.127463|4.977384|5.571427|4.030356|5.880248|5.189058|2.972746|2.787848|5.454050|3.168786|2.104050|1.830058|2.362758|0.044268|2.543942|2.126620|0.218518|0.500000| |5.645610|4.979547|5.661675|7.845724|12.530951|0.226542|17.779363|9.005255|7.293478|14.016447|6.566251|3.858924|3.029662|5.161758|3.529483|2.193274|1.945369|2.390146|0.044828|2.440351|2.038970|0.123672|0.108060|0.500000| |7.224766|4.826721|3.786743|5.476062|5.271217|0.090315|4.815122|7.260595|9.220972|10.809747|26.098135|9.199260|7.871611|15.588593|6.892520|3.968420|3.117462|3.766158|0.067182|4.059374|3.746721|0.257867|0.118573|0.117660|0.500000| |3.883593|3.064186|2.746348|4.166698|4.093533|0.074882|3.766130|4.614821|6.964829|12.396515|12.437061|17.554090|8.883545|10.977929|9.679759|4.725800|3.826976|4.240398|0.075366|4.217841|3.813845|0.113240|0.076231|0.105408|0.189003|0.500000| |3.883484|3.064166|2.746473|4.166873|4.093925|0.074890|3.766629|4.615160|6.965781|12.398943|12.437014|17.554052|8.883513|10.978337|9.678022|4.726083|3.830191|4.241840|0.075401|4.216720|3.811099|0.113226|0.076228|0.105428|0.189018|0.303360|0.500000| |2.803677|2.342006|2.108169|3.310276|3.031700|0.056720|2.612372|3.049257|3.905810|6.887538|6.687095|7.669907|9.454548|10.876354|26.059565|9.285355|7.185589|6.620423|0.111302|6.063297|5.617156|0.084057|0.060765|0.072613|0.124633|0.211588|0.211535|0.500000| |2.047768|1.793436|1.637791|2.642951|2.308564|0.043982|1.906386|2.140183|2.515044|4.439372|3.995286|3.692013|4.473973|6.823446|8.897727|8.568091|17.803507|12.239501|0.209547|8.039857|5.844697|0.061095|0.047773|0.052885|0.079271|0.102924|0.103077|0.194636|0.500000| |2.741003|2.362737|2.031272|3.246553|2.734442|0.050669|2.225916|2.636398|2.956684|4.727377|5.087322|4.169274|6.229688|13.724019|8.694595|8.512683|5.877512|8.333584|0.132450|12.535788|17.867587|0.088305|0.064898|0.058610|0.114959|0.104212|0.104069|0.134277|0.123491|0.500000| 918.327238 -4740.653094 1728.853375 -119.102066 -2212.574547 1292.771887 -919.802660 2.001607 4038000000000016 42EADB764DD2F1DC 42794705EEE4A766 414883A000000000 B7B16C2614EA0800 428C3364F4821FFF