Version2.4 2021-04-30T16:34:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)c2nc(nc(n2)N(C)C)N C48539722 RHF 6-31G(d) (6D,7F) C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)c2nc(nc(n2)N(C)C)N C01[X(C12H16N6O1)] 99 C1 317 N#C[C@H](C(=O)[C@H]1C[C@H]1C)c1nc(N)nc(n1)N(C)C N#C[C@H](C(=O)[C@H]1C[C@H]1C)c1nc(N)nc(n1)N(C)C C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)c2nc(N)nc(n2)N(C)C InChIKey=DDWKBEDDOORVFJ-GJMOJQLCSA-N InChI=1S/C12H16N6O/c1-6-4-7(6)9(19)8(5-13)10-15-11(14)17-12(16-10)18(2)3/h6-8H,4H2,1-3H3,(H2,14,15,16,17)/t6-,7+,8-/m1/s1 InChI=1/C12H16N6O/c1-6-4-7(6)9(19)8(5-13)10-15-11(14)17-12(16-10)18(2)3/h6-8H,4H2,1-3H3,(H2,14,15,16,17)/t6-,7+,8-/m1/s1/f/h14H2 C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)c2nc(nc(n2)N(C)C)N C01[X(C12H16N6O1)] 99 C01 317 N#C[C@H](C(=O)[C@H]1C[C@H]1C)c1nc(N)nc(n1)N(C)C N#C[C@H](C(=O)[C@H]1C[C@H]1C)[C]1[N][C]([N][C]([N]1)[NH2])N(C)C C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)[C]2[N][C](N)[N][C]([N]2)N(C)C InChIKey=DDWKBEDDOORVFJ-GJMOJQLCSA-N InChI=1S/C12H16N6O/c1-6-4-7(6)9(19)8(5-13)10-15-11(14)17-12(16-10)18(2)3/h6-8H,4H2,1-3H3,(H2,14,15,16,17)/t6-,7+,8-/m1/s1 InChI=1/C12H16N6O/c1-6-4-7(6)9(19)8(5-13)10-15-11(14)17-12(16-10)18(2)3/h6-8H,4H2,1-3H3,(H2,14,15,16,17)/t6-,7+,8-/m1/s1/f/h14H2 1418.9984502522 -865.3012384 1-A 5979.8333 69 248 317 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.57005 -15.59319 -15.58447 -15.57037 -15.54832 -15.54726 -15.54546 -11.36120 -11.35881 -11.35478 -11.33800 -11.29336 -11.27394 -11.25531 -11.25516 -11.25112 -11.24624 -11.23720 -11.21503 -1.42089 -1.37574 -1.29217 -1.25357 -1.22674 -1.18758 -1.16984 -1.16176 -1.07948 -0.98045 -0.97623 -0.96273 -0.91545 -0.87063 -0.83446 -0.80442 -0.78171 -0.75465 -0.73798 -0.71250 -0.69216 -0.67988 -0.66473 -0.65918 -0.65130 -0.64615 -0.61272 -0.60411 -0.59454 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2.1684 11.7836 12.7026 1.0468 1.0503 1.0399 1.0831 1.0981 1.1030 1.0938 1.0954 1.0586 1.0911 1.0913 1.0994 1.0960 1.1178 1.0458 1.1074 0.0008 0.0019 0.0051 0.0025 0.0036 0.0046 0.0161 0.0494 0.0652 0.0482 0.0457 0.0284 0.0861 0.0693 0.1264 0.0837 0.2015 0.2121 0.2271 0.2752 0.2791 0.3416 0.3203 0.3827 0.9036 1.3464 0.8797 0.2736 0.6835 1.7025 1.3901 1.7211 1.4257 2.1966 1.0335 4.7672 1.2437 3.2568 1.0433 1.6678 2.7366 0.7960 2.4988 3.0273 4.0606 1.8263 2.5528 1.2059 1.6729 1.4222 1.2705 1.5365 1.2180 1.1072 1.3597 1.3144 1.6930 1.7024 4.7032 3.0857 1.7661 3.8867 2.7368 1.8604 2.3258 5.4469 2.0596 2.1641 2.6901 2.8805 1.8003 1.6782 1.7627 1.6718 1.8490 2.1277 1.7466 4.0125 16.5991 7.3464 4.2104 27.9936 51.4033 6.3104 6.3715 6.3164 6.7439 6.8796 6.9267 6.9351 7.0734 6.8720 7.1301 7.2208 7.3083 7.4075 7.6472 9.1583 10.3854 1.1529 1.1716 0.6457 1.6866 2.3769 1.1137 2.2043 2.8342 1.7399 4.0592 1.8835 301.4761 4.5590 3.3251 13.3515 0.7343 0.3583 8.6203 9.5657 3.7942 5.4081 4.4281 0.3187 1.6597 4.9383 11.5437 1.6066 2.5390 2.7007 5.3795 24.2784 16.1275 16.5990 14.9386 1.7778 1.0772 9.3328 89.1164 9.9345 35.0672 5.0403 4.1962 15.0765 37.6856 39.7879 6.8549 120.2961 15.3736 5.8427 50.9893 24.2260 54.0684 4.2767 2.1346 13.9499 32.8421 1.9352 4.0645 85.7027 12.9699 51.4879 17.6885 37.4665 2.0499 95.2325 305.3694 10.9073 204.7784 174.8013 131.3929 19.3218 20.3124 11.8250 3.9786 23.7493 5.6458 7.1750 530.1174 677.5054 623.2607 754.0027 181.0247 11.6501 43.3136 95.6447 36.4947 2.3369 38.0331 35.5976 61.6785 1.2158 16.7913 24.9028 10.6997 9.4529 3.4615 8.0810 116.6069 78.1597 1.6231 0.4747 0.6343 0.3981 1.2115 1.7147 0.2040 0.5639 2.6304 0.5580 1.1637 0.5387 0.5916 1.2221 0.0795 1.3060 0.5070 0.8859 1.0540 2.0371 1.9645 1.4674 0.8490 0.8056 2.3088 1.3558 2.5146 2.3807 3.6882 5.2426 4.2808 7.3858 5.5819 5.5685 14.2258 0.2619 9.9093 4.5828 1.3831 8.2998 12.1292 2.0068 6.2403 9.8091 13.5627 4.7745 6.3290 5.4767 2.0069 9.1040 0.5605 2.2565 1.6239 5.5498 2.1374 3.9407 5.1184 15.8272 1.8102 4.8520 13.7400 0.7843 2.8365 1.4874 15.6746 3.8400 2.7854 10.3604 5.3917 5.1998 17.7684 16.0934 19.9515 11.8789 12.7358 19.4361 5.9356 18.4092 3.8781 11.0498 13.8339 5.1278 66.7357 53.2544 193.8093 128.1885 47.0715 85.3278 89.2914 123.8789 58.7824 89.2410 53.3480 82.0157 41.3306 33.9187 58.0650 100.5717 49.1596 0.7500 0.7478 0.5633 0.7446 0.5512 0.6314 0.5412 0.7473 0.7397 0.5771 0.5135 0.5603 0.6858 0.6011 0.5000 0.7043 0.5777 0.0031 0.3502 0.3809 0.3725 0.5384 0.1505 0.4871 0.6191 0.6528 0.2231 0.4877 0.0628 0.5251 0.3396 0.3086 0.3048 0.6164 0.6444 0.7471 0.5672 0.6763 0.6659 0.7424 0.1552 0.5886 0.0977 0.1391 0.5047 0.5385 0.5204 0.7478 0.6640 0.4358 0.5454 0.6616 0.3268 0.7485 0.3292 0.7357 0.2737 0.2989 0.6106 0.6424 0.5408 0.7373 0.3620 0.6160 0.3050 0.6104 0.5096 0.7308 0.7417 0.7472 0.6101 0.7497 0.6847 0.7456 0.4957 0.7063 0.7163 0.6772 0.7495 0.5808 0.7479 0.5338 0.2226 0.2527 0.0754 0.0817 0.2146 0.5630 0.7224 0.4794 0.7079 0.1724 0.2588 0.1595 0.6778 0.5834 0.6450 0.1540 0.7462 0.8571 0.8557 0.7207 0.8536 0.7106 0.7740 0.7023 0.8553 0.8504 0.7318 0.6786 0.7182 0.8136 0.7508 0.6667 0.8265 0.7323 0.0061 0.5187 0.5517 0.5428 0.7000 0.2616 0.6551 0.7648 0.7899 0.3648 0.6556 0.1182 0.6886 0.5070 0.4717 0.4672 0.7627 0.7838 0.8552 0.7238 0.8069 0.7995 0.8522 0.2687 0.7410 0.1781 0.2443 0.6708 0.7000 0.6846 0.8557 0.7981 0.6071 0.7058 0.7964 0.4926 0.8561 0.4953 0.8477 0.4298 0.4602 0.7583 0.7823 0.7019 0.8488 0.5316 0.7623 0.4674 0.7581 0.6751 0.8445 0.8517 0.8553 0.7578 0.8570 0.8128 0.8543 0.6629 0.8279 0.8347 0.8075 0.8568 0.7348 0.8558 0.6960 0.3642 0.4035 0.1401 0.1510 0.3533 0.7204 0.8388 0.6481 0.8290 0.2941 0.4112 0.2752 0.8080 0.7369 0.7842 0.2668 0.8547 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 6 6 1 6 6 1 6 8 6 1 6 7 6 7 6 7 6 7 7 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 12.00000 14.00307 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 2766.28619 8376.75778 9373.95617 0.99995 0.00715 -0.00663 -0.00747 0.99869 -0.05064 0.00626 0.05069 0.99870 1 0.03131 0.01034 0.00924 0.65241 0.21545 0.19253 23.30 43.76 60.20 70.57 92.64 101.30 140.42 170.83 191.10 222.31 253.26 277.02 298.36 326.91 330.95 363.52 381.11 410.26 442.39 472.20 568.05 609.50 630.34 641.15 701.23 750.02 862.07 880.37 896.36 961.71 974.61 1091.23 1144.47 1162.66 1180.92 1208.86 1325.83 1345.23 1356.63 1407.60 1426.79 1494.41 1544.34 1573.07 1581.03 1640.81 1676.00 1699.01 1725.50 1730.45 1747.11 1757.26 1770.29 1777.39 1834.85 1846.07 1899.88 1923.16 1939.24 1968.06 2021.90 2043.34 2090.25 2204.84 2252.15 2268.03 2276.10 2284.34 2299.84 2340.60 2354.94 2357.92 2367.30 2369.25 2378.89 2380.82 2383.76 2490.17 2527.89 2595.43 2611.90 2889.07 3770.65 4602.13 4616.75 4619.73 4677.20 4691.60 4697.14 4719.78 4763.19 4775.80 4791.73 4821.61 4832.82 4872.97 4902.64 5546.83 5740.16 0.304263 0.323153 0.324098 0.254237 -864.996975 -864.978085 -864.977141 -865.047002 2.343149D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)c2nc(nc(n2)N(C)C)N C48539722 RHF 6-31G(d) (6D,10F) C1 260.138559 |X|Y|Z| 65.277840 33.762157 24.056758 37.567390 11 6 7 8 3 |36.858105| |12.594931|36.858105| |8.735185|17.687072|0.500000| |7.264152|12.853712|0.243275|36.858105| |7.144205|12.511273|0.243864|12.635581|36.858105| |5.426137|8.633195|0.221914|8.582983|17.714542|0.500000| |6.139496|7.286648|0.153211|7.381782|12.808400|0.243955|36.858105| |6.007059|6.124419|0.128519|6.514006|8.041471|0.162932|16.022459|73.516695| |4.400584|4.983096|0.119581|4.834858|7.411268|0.199004|12.308829|14.244497|36.858105| |3.770006|4.460950|0.110708|4.634963|6.753467|0.202766|8.938907|11.263969|17.557547|0.500000| |4.372901|4.890863|0.125899|4.268942|6.427410|0.190291|7.668364|9.837657|12.926734|0.254987|36.858105| |4.057919|4.447747|0.121837|3.738645|5.239940|0.160020|5.504482|7.651456|7.306790|0.170902|16.795226|53.358707| |3.671175|3.800162|0.092210|3.740485|4.905223|0.127744|7.542623|12.467042|12.567570|0.249786|7.651766|7.392407|36.858105| |3.639420|3.531965|0.086690|3.309931|4.184343|0.107819|5.916324|10.455578|7.893513|0.162368|6.767068|7.257380|14.560713|53.358707| |3.015267|2.887726|0.071828|2.773642|3.303731|0.085778|4.376678|8.213139|5.276787|0.122736|4.631729|5.377008|8.620583|19.417167|36.858105| |2.651557|2.595678|0.064802|2.586021|2.999532|0.078588|3.898545|7.425325|4.602031|0.115318|3.865347|4.503349|7.258697|10.979439|14.411031|53.358707| |2.694762|2.731997|0.067869|2.809727|3.284031|0.086729|4.345755|8.155772|5.279152|0.139783|4.090349|4.613416|8.548347|9.723261|8.508991|19.531556|36.858105| |3.095789|3.250996|0.079805|3.379982|4.153470|0.110141|5.861817|10.362445|7.975799|0.215364|5.324546|5.610922|14.550137|11.044193|7.208018|11.006600|14.196051|53.358707| |2.330228|2.382879|0.059887|2.503425|2.821722|0.075420|3.531681|6.628278|4.059964|0.113994|3.268885|3.807236|5.503246|6.466753|5.492319|11.333381|14.184754|11.254052|53.358707| |2.058203|2.065095|0.052366|2.146771|2.362692|0.063045|2.862580|5.432610|3.172997|0.087469|2.694793|3.239649|4.095060|5.282632|4.735172|9.598077|7.856553|7.119244|17.874386|36.858105| |2.256707|2.367857|0.059704|2.567285|2.842156|0.076824|3.454228|6.386375|3.857333|0.114905|3.069097|3.578599|4.694980|5.257433|4.071734|7.136598|7.799807|9.422193|17.878829|7.734053|36.858105| |2.800316|2.605537|0.065769|2.453167|2.849003|0.074197|3.568512|6.696849|4.061731|0.096322|3.873592|4.786296|5.550815|11.387120|14.244040|11.391595|5.500922|6.514697|5.682627|3.964228|3.241803|53.358707| |17.618862|8.805562|0.171897|6.822080|6.645607|0.136710|6.712338|13.485046|4.579228|0.107152|4.250793|5.168352|3.999743|5.420814|3.324875|3.982003|2.963553|4.603438|3.461340|2.243198|2.443548|4.164920|0.500000| |17.553094|8.853506|0.208831|5.473606|6.124079|0.139724|5.635505|9.462114|4.438622|0.103142|4.756224|6.259870|3.742687|5.266653|3.159908|3.681836|2.692939|4.178196|3.132798|2.043017|2.192226|4.072641|0.301184|0.500000| |17.545056|8.919065|0.210649|6.149264|5.399805|0.122442|4.621981|8.253413|3.528148|0.087015|3.527532|4.582982|3.043699|4.130689|2.603672|3.169449|2.356161|3.604727|2.829672|1.865102|2.027064|3.353502|0.301505|0.301377|0.500000| |6.779689|8.667914|0.171983|17.720297|8.659983|0.171627|7.010928|13.004698|4.520823|0.119002|3.827231|4.520517|3.727779|4.510344|2.834200|3.640914|2.908478|4.688267|3.549506|2.245348|2.678683|3.406060|0.204364|0.139870|0.164453|0.500000| |5.428990|8.591940|0.213836|17.712977|8.601471|0.212050|5.523356|8.695297|4.100313|0.114882|3.724851|4.567551|3.232558|3.893056|2.445005|3.150699|2.527237|4.090841|3.131609|1.986558|2.400318|2.966191|0.138947|0.121821|0.139101|0.291616|0.500000| |2.073052|2.054801|0.051803|2.145661|2.319996|0.061069|2.805942|5.472355|2.991581|0.081353|2.536923|3.056395|3.790383|4.974872|4.440742|8.547693|6.558108|6.341398|12.297351|17.528292|6.472113|5.213027|0.063464|0.056765|0.052469|0.063229|0.054955|0.500000| |1.874594|1.898983|0.048588|1.986454|2.165499|0.058436|2.559203|4.782505|2.824291|0.079608|2.434936|2.961551|3.478197|4.432679|3.793658|6.995811|5.818736|5.949608|12.555259|17.600970|7.484846|4.460096|0.056185|0.051552|0.047566|0.057439|0.051715|0.300496|0.500000| |2.015767|2.002972|0.051074|2.044134|2.268333|0.060731|2.738342|5.145428|3.082492|0.083536|2.693970|3.278499|4.025487|5.474941|5.186746|10.743472|7.287367|6.601611|12.417553|17.689301|5.697977|6.126553|0.060716|0.056305|0.050745|0.058894|0.052445|0.301080|0.300821|0.500000| |2.434876|2.616184|0.065823|2.872830|3.243627|0.088736|3.969230|7.105565|4.548824|0.142981|3.486609|3.985512|5.329390|5.577252|4.061333|6.685093|7.443215|11.220988|12.454109|5.645059|17.723073|4.333951|0.072725|0.065412|0.060197|0.082321|0.074729|0.136414|0.149070|0.128267|0.500000| |2.013512|2.115589|0.054114|2.277752|2.501573|0.068680|2.940271|5.336540|3.295173|0.098981|2.735387|3.261529|3.872727|4.495844|3.500542|5.990494|5.894119|7.163083|12.485656|7.101782|17.576409|3.937815|0.059809|0.054630|0.050738|0.065336|0.060014|0.159122|0.227965|0.150511|0.300745|0.500000| |2.245319|2.340950|0.058673|2.578794|2.771408|0.073739|3.334304|6.366205|3.514297|0.102953|2.805001|3.290733|4.142406|4.755826|3.675366|6.265226|6.253025|7.729247|12.350105|6.849571|17.521594|4.088578|0.068211|0.059845|0.056464|0.076265|0.067037|0.184762|0.185095|0.139173|0.300684|0.300544|0.500000| |2.984361|2.717807|0.068909|2.493486|2.905738|0.075457|3.578296|6.632942|3.998306|0.093218|4.008796|5.088530|5.093431|10.590719|9.444061|8.168903|4.480112|5.707801|4.768383|3.300224|2.848215|26.109231|0.089812|0.090843|0.072789|0.070079|0.061268|0.089446|0.077981|0.101317|0.079076|0.071142|0.074075|0.500000| |2.491135|2.322037|0.058964|2.215576|2.514198|0.065725|3.077908|5.834735|3.418181|0.083696|3.238193|4.053767|4.508389|8.152412|9.428253|10.526891|5.041839|5.688324|5.556052|4.140089|3.141116|26.119731|0.075581|0.073050|0.061938|0.063229|0.055228|0.112839|0.094686|0.135529|0.083503|0.078967|0.081644|0.307421|0.500000| 864.164894 -4860.890738 1828.586743 -116.160700 -2284.299803 1418.998552 -865.301250 2.001315 4037FFFFFFFFFFF5 42BFA11E1E0FE3FD 424D565EB7B5B213 40D5C47FFFFFFFFF 4034000000000000 41B9133F3F000000