Version2.4 2021-04-30T12:26:19Z 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 CC1CCC(CC1)N(C)C(=O)c2ccc(nc2)NN C51124344 RHF 6-31G(d) (6D,7F) CC1CCC(CC1)N(C)C(=O)c2ccc(nc2)NN C01[X(C14H22N4O1)] 117 C1 329 NNc1ccc(cn1)C(=O)N(C1CCC(CC1)C)C NNc1ccc(cn1)C(=O)N(C1CCC(CC1)C)C CC1CCC(CC1)N(C)C(=O)c2ccc(NN)nc2 InChIKey=GRZLELPCXBZSPY-UHFFFAOYSA-N InChI=1S/C14H22N4O/c1-10-3-6-12(7-4-10)18(2)14(19)11-5-8-13(17-15)16-9-11/h5,8-10,12H,3-4,6-7,15H2,1-2H3,(H,16,17) InChI=1/C14H22N4O/c1-10-3-6-12(7-4-10)18(2)14(19)11-5-8-13(17-15)16-9-11/h5,8-10,12H,3-4,6-7,15H2,1-2H3,(H,16,17)/f/h17H CC1CCC(CC1)N(C)C(=O)c2ccc(nc2)NN C01[X(C14H22N4O1)] 117 C01 329 NNc1ccc(cn1)C(=O)N(C1CCC(CC1)C)C NN[C]1[CH][CH][C]([CH][N]1)C(=O)N([C@@H]1CC[C@H](CC1)C)C C[C@@H]1CC[C@H](CC1)N(C)C(=O)[C]2[CH][CH][C]([N][CH]2)NN InChIKey=GRZLELPCXBZSPY-UMSPYCQHSA-N InChI=1S/C14H22N4O/c1-10-3-6-12(7-4-10)18(2)14(19)11-5-8-13(17-15)16-9-11/h5,8-10,12H,3-4,6-7,15H2,1-2H3,(H,16,17)/t10-,12- InChI=1/C14H22N4O/c1-10-3-6-12(7-4-10)18(2)14(19)11-5-8-13(17-15)16-9-11/h5,8-10,12H,3-4,6-7,15H2,1-2H3,(H,16,17)/t10-,12-/f/h17H 1432.2180089274 -835.6012097 1-A 8538.0227 71 258 329 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.51120 -15.60359 -15.58276 -15.57626 -15.54420 -11.33948 -11.31709 -11.26935 -11.25984 -11.25876 -11.25031 -11.23103 -11.22546 -11.22013 -11.21671 -11.21474 -11.21029 -11.20768 -11.20669 -1.38065 -1.32739 -1.24987 -1.23796 -1.11837 -1.09586 -1.09302 -1.02918 -1.00491 -0.99810 -0.95578 -0.91894 -0.87108 -0.85035 -0.83756 -0.81065 -0.76029 -0.74549 -0.73967 -0.70681 -0.69614 -0.69355 -0.65818 -0.64308 -0.63901 -0.62110 -0.61080 -0.60555 -0.60438 -0.59125 -0.57864 -0.56779 -0.56308 -0.55623 -0.54500 -0.53679 -0.52677 -0.52507 -0.52003 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1.7132 1.5535 1.7157 1.8321 1.4737 1.6424 1.6874 1.7140 2.3197 2.4334 2.7780 1.9749 2.1096 3.0979 2.3268 1.8937 2.5131 1.8877 1.7235 1.7519 1.7336 1.6699 1.6885 1.7252 1.7548 3.0642 1.8933 4.2598 6.5815 9.4031 2.3623 25.6758 6.3677 6.3621 6.3587 6.3712 6.3216 6.3736 6.3975 6.7208 6.7474 6.8128 6.8822 6.8942 6.8767 6.9479 6.9780 7.2308 7.2745 7.4226 7.4385 8.6206 9.2621 9.5661 0.6603 0.8774 2.5129 1.6550 0.6150 4.5186 26.0982 5.0269 27.0905 88.1287 1.1828 1.5795 0.1660 0.1467 3.7477 7.2397 7.0409 2.5239 2.5542 12.8108 1.0768 0.2555 10.0345 13.2063 6.4326 42.2570 28.1644 63.8380 27.8203 9.1299 1.6085 0.5363 16.8727 9.5369 1.9282 0.0314 43.7581 14.2105 31.4551 41.6662 3.7224 101.9675 6.0967 5.4876 0.2474 1.9393 2.9754 2.9296 2.9181 28.2854 2.0648 1.7461 28.5907 168.7976 3.3208 85.5702 12.8030 15.8872 5.2105 1.8025 9.7323 60.7440 20.5234 3.9516 2.6060 50.7186 129.6565 23.2119 0.9431 3.5430 28.7815 74.2476 216.7606 139.7657 2.6662 0.9043 73.0548 5.7653 3.1339 165.4898 53.4179 10.4456 5.2130 2.4102 6.4022 2.2784 6.7312 13.1216 61.9018 31.3599 121.6525 35.4317 443.5820 95.3596 349.4844 12.1376 23.3844 5.2452 23.3619 103.2546 8.8840 46.0623 69.6793 27.9001 53.0755 85.6152 59.8585 27.6319 44.0122 23.9844 30.6843 16.1646 14.0403 7.2557 3.0787 27.4563 3.4364 0.8650 0.6651 1.5241 0.5974 1.9773 0.9907 1.1186 1.0045 3.5743 0.4558 0.4033 0.5023 0.2425 0.0827 0.9743 1.0881 0.1554 1.0293 0.7379 0.1877 2.3830 0.6579 1.2309 1.9381 4.1273 11.2879 0.9685 0.9867 2.0390 5.1899 3.9428 0.7242 5.5078 1.9725 19.3917 2.9923 3.1632 3.4365 5.8981 0.8685 1.8097 27.2309 1.5694 2.3280 0.6228 5.5307 5.5112 3.0379 6.1372 6.8565 2.2283 1.4757 15.8068 2.1011 0.9585 1.1254 2.4668 9.0257 12.0813 6.9842 9.7532 19.3974 19.2219 6.6008 17.3897 13.1749 19.5613 4.6616 1.9762 4.5494 2.7726 2.0575 15.6494 9.7650 2.1612 10.3773 2.0385 13.6957 1.0815 4.1017 16.6393 15.1695 1.6918 3.2306 14.7847 21.2785 10.3624 17.3225 2.5643 16.2239 2.3128 1.3392 178.1053 56.6344 33.4881 71.5855 15.5138 33.2531 20.6161 56.6205 165.1669 97.0680 46.8999 145.2371 46.9533 90.8569 96.7761 55.0496 83.4699 24.2281 62.2215 69.6457 76.4641 74.2257 203.5522 111.9902 124.7724 0.7385 0.7110 0.7312 0.6983 0.7174 0.6590 0.7256 0.4771 0.3193 0.6955 0.5018 0.6469 0.7349 0.7022 0.5509 0.6408 0.3878 0.4264 0.7498 0.7500 0.6409 0.1467 0.5231 0.7487 0.4448 0.3210 0.2516 0.7068 0.5867 0.2271 0.7447 0.5398 0.1040 0.1014 0.1589 0.7475 0.4722 0.0906 0.1896 0.7351 0.7187 0.1659 0.6808 0.2821 0.7500 0.3554 0.7188 0.4053 0.7294 0.7378 0.4688 0.6795 0.6467 0.6304 0.7107 0.7273 0.5716 0.4979 0.0765 0.7349 0.1276 0.2934 0.3709 0.4117 0.7468 0.7258 0.1752 0.7499 0.7428 0.7463 0.6315 0.7499 0.2355 0.2616 0.6549 0.7273 0.3196 0.4725 0.5655 0.7499 0.6284 0.7232 0.5213 0.7147 0.7394 0.7497 0.7300 0.6775 0.7109 0.7444 0.6887 0.0946 0.4281 0.4431 0.2073 0.4872 0.7441 0.3267 0.5603 0.0739 0.0733 0.0228 0.4978 0.1718 0.7211 0.5623 0.7192 0.3727 0.4953 0.0941 0.5401 0.4966 0.1499 0.2708 0.1597 0.1865 0.6938 0.8496 0.8311 0.8447 0.8224 0.8354 0.7945 0.8410 0.6460 0.4840 0.8204 0.6683 0.7856 0.8472 0.8251 0.7104 0.7811 0.5589 0.5978 0.8570 0.8571 0.7811 0.2558 0.6869 0.8563 0.6158 0.4860 0.4021 0.8282 0.7396 0.3701 0.8537 0.7011 0.1884 0.1841 0.2742 0.8555 0.6415 0.1661 0.3187 0.8473 0.8363 0.2845 0.8101 0.4401 0.8571 0.5244 0.8364 0.5768 0.8435 0.8491 0.6384 0.8092 0.7854 0.7733 0.8309 0.8422 0.7274 0.6648 0.1422 0.8472 0.2263 0.4537 0.5411 0.5832 0.8550 0.8412 0.2982 0.8571 0.8524 0.8547 0.7741 0.8570 0.3812 0.4147 0.7915 0.8422 0.4844 0.6418 0.7225 0.8571 0.7718 0.8394 0.6853 0.8336 0.8502 0.8570 0.8439 0.8077 0.8310 0.8535 0.8157 0.1728 0.5996 0.6141 0.3434 0.6552 0.8533 0.4925 0.7182 0.1376 0.1366 0.0446 0.6647 0.2932 0.8380 0.7198 0.8367 0.5430 0.6625 0.1720 0.7014 0.6637 0.2607 0.4262 0.2755 0.3143 0.8192 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 6 6 6 6 6 6 6 7 6 6 8 6 6 6 6 7 6 7 7 1 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 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1183.8618 13875.0898 14457.9268 0.99999 -0.00268 0.00176 0.00266 0.99994 0.01019 -0.00179 -0.01019 0.99995 1 0.07316 0.00624 0.00599 1.52445 0.13007 0.12483 41.84 60.28 79.84 108.76 142.27 160.56 209.78 230.27 276.30 288.54 301.09 323.39 348.51 372.65 393.01 431.41 470.18 489.88 507.19 600.52 615.05 660.34 671.74 704.36 738.79 766.41 797.32 803.51 875.52 986.05 1010.21 1033.12 1156.95 1183.69 1190.52 1242.42 1258.78 1304.05 1321.40 1326.95 1396.94 1450.38 1456.38 1462.91 1505.02 1552.76 1583.34 1585.22 1591.96 1613.47 1615.55 1684.55 1695.30 1713.05 1734.41 1774.65 1802.94 1806.57 1834.92 1857.88 1882.34 1926.61 1948.96 1968.98 2013.35 2026.07 2045.88 2080.28 2106.17 2111.65 2112.37 2131.23 2142.15 2191.83 2196.88 2206.90 2224.16 2233.74 2252.22 2284.47 2341.28 2345.30 2360.59 2362.79 2365.61 2367.11 2375.91 2388.55 2396.82 2414.63 2443.70 2565.24 2607.54 2690.69 2736.10 4543.79 4578.20 4584.04 4588.18 4598.35 4599.54 4629.95 4639.94 4647.13 4657.16 4683.41 4686.70 4701.07 4715.63 4747.06 4808.12 4842.51 4878.34 4890.04 5374.88 5496.00 5532.84 0.383932 0.401697 0.402641 0.337606 -835.217277 -835.199513 -835.198568 -835.263603 2.181285D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC1CCC(CC1)N(C)C(=O)c2ccc(nc2)NN C51124344 RHF 6-31G(d) (6D,10F) C1 262.179361 |X|Y|Z| 87.417796 24.779484 16.795346 33.135512 14 6 7 12 2 |36.858105| |12.460408|36.858105| |7.521974|12.416663|36.858105| |4.882830|7.485334|12.434105|36.858105| |4.343415|6.404820|7.560475|12.436111|36.858105| |4.880319|7.480090|6.461551|7.540845|12.424929|36.858105| |7.518033|12.419529|7.575727|6.456008|7.542987|12.435590|36.858105| |3.273342|4.369933|4.975316|7.669934|12.979382|7.607176|4.953625|53.358707| |2.975021|3.904681|4.311411|6.445006|7.615423|5.944142|4.152695|17.842632|36.858105| |2.834427|3.560154|3.918671|5.198409|7.884639|5.858959|4.172468|18.960084|7.684043|36.858105| |2.900972|3.560267|3.817588|4.657845|7.097257|5.825087|4.373248|11.530118|5.368505|15.803547|73.516695| |2.334135|2.820763|3.084944|3.934357|5.022688|4.106332|3.162659|10.513988|6.468869|12.739830|14.498786|36.858105| |2.168908|2.592705|2.903371|3.722498|4.295563|3.463823|2.774422|8.503932|6.151336|7.433806|9.550068|13.634618|36.858105| |1.876635|2.187006|2.405582|2.946113|3.286401|2.798521|2.322436|5.901582|4.435647|5.017776|7.268405|7.957826|13.918370|36.858105| |1.751429|2.016071|2.164897|2.576369|2.933633|2.603423|2.179644|5.083229|3.713105|4.512270|6.973892|6.970090|7.991401|13.538601|36.858105| |1.826949|2.107479|2.228226|2.632913|3.114231|2.822003|2.337278|5.384962|3.760335|5.110090|8.208742|7.945007|6.892970|7.982937|14.479453|53.358707| |2.084806|2.451751|2.596947|3.132329|3.908625|3.482722|2.783058|7.102548|4.626936|7.690982|11.957646|13.769810|8.062906|7.071949|8.418418|19.613784|36.858105| |1.555855|1.762062|1.879418|2.186018|2.423976|2.194479|1.883927|4.016091|2.980067|3.404532|5.468709|4.637783|5.253224|7.989680|13.857302|11.150490|5.403633|53.358707| |1.453628|1.630359|1.711726|1.955759|2.177091|2.023508|1.755629|3.516776|2.591485|2.974367|4.940370|3.832545|3.988736|5.206859|7.946744|9.459185|4.690292|18.718524|53.358707| |17.537079|8.766113|6.857704|4.523332|3.803983|4.043173|5.468168|4.052633|2.779727|2.573199|4.603568|2.166190|2.052789|1.789966|1.660771|2.331578|1.932324|2.022130|1.885186|0.500000| |17.540021|8.770603|5.470728|4.045702|3.802622|4.519244|6.856073|4.048278|2.748868|2.620154|4.790313|2.184519|2.019558|1.765277|1.665383|2.376669|1.982470|2.024230|1.906812|0.301555|0.500000| |17.527323|8.778003|6.794805|4.512811|4.171427|4.514561|6.792525|4.296913|2.791015|2.812274|5.243037|2.311566|2.136856|1.853466|1.738050|2.477044|2.077876|2.103315|1.968273|0.301491|0.301583|0.500000| |8.926286|17.465718|8.921966|6.867501|5.708897|6.848342|8.917757|5.722863|4.032962|3.362522|5.793306|2.731206|2.544189|2.159079|1.984820|2.804762|2.376308|2.370498|2.194181|0.213315|0.213326|0.173572|0.500000| |6.899047|8.812654|17.525213|8.839244|5.504957|4.839964|5.505432|5.602621|3.801668|3.318533|5.672294|2.736781|2.653454|2.239339|2.006601|2.771347|2.325875|2.401319|2.186555|0.206497|0.140955|0.168801|0.214997|0.500000| |6.934557|8.849819|17.491089|8.843525|6.829307|5.681650|6.823895|6.293900|3.822489|3.876420|7.003240|3.043567|2.840816|2.365850|2.144748|3.020002|2.587780|2.537988|2.316076|0.171804|0.140957|0.205529|0.174371|0.303483|0.500000| |4.519209|6.770786|8.882116|17.519070|8.783669|6.775803|5.674569|9.357110|7.103238|4.635517|7.162973|3.709597|3.601383|2.891449|2.518532|3.465656|2.981056|2.929939|2.623351|0.120055|0.107836|0.111001|0.203428|0.215967|0.174013|0.500000| |4.061958|5.467806|8.806819|17.531554|8.842560|5.497998|4.842626|9.628927|6.016549|5.094650|7.970348|4.031718|3.997374|3.139495|2.678602|3.650009|3.153398|3.092729|2.729191|0.108529|0.094577|0.108414|0.140490|0.212454|0.214508|0.302873|0.500000| |4.238535|5.765418|6.977985|8.961733|17.642260|8.974337|6.959061|12.705918|5.674262|7.786739|14.746147|4.911629|4.127032|3.200618|2.898428|4.233708|3.919158|3.268122|2.946187|0.102252|0.102204|0.119916|0.134147|0.142170|0.206981|0.174271|0.215727|0.500000| |4.500748|6.733456|5.658302|6.775499|8.800833|17.499573|8.857990|9.335917|6.450577|5.132212|8.489230|3.872951|3.363445|2.751005|2.550798|3.719081|3.305640|2.947129|2.721234|0.107402|0.119556|0.110713|0.201612|0.126505|0.131246|0.198895|0.139269|0.174591|0.500000| |4.063215|5.470827|4.858353|5.510644|8.877573|17.578780|8.815247|9.538918|5.362027|6.319517|12.155061|4.368384|3.505364|2.857783|2.732262|4.155971|3.851227|3.115942|2.905652|0.094591|0.108416|0.108624|0.140133|0.106844|0.127637|0.139322|0.123772|0.217417|0.302414|0.500000| |6.939328|8.852022|6.817080|5.662683|6.801542|8.855083|17.491583|6.260159|3.702021|4.128260|8.155986|3.118508|2.712189|2.281548|2.158265|3.171336|2.778696|2.542755|2.376249|0.140988|0.172037|0.205709|0.174349|0.139781|0.201156|0.131275|0.126822|0.205790|0.173893|0.215676|0.500000| 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|3.210783|4.315304|4.485162|6.427146|7.262001|6.702037|4.579024|12.418820|17.593394|5.932345|8.240364|4.937736|4.600000|3.599428|3.152464|4.406993|3.887173|3.558076|3.175890|0.082943|0.083469|0.081509|0.130089|0.109877|0.106281|0.217955|0.152066|0.145159|0.234576|0.160040|0.107865|0.113057|0.301892|0.303978|0.500000| |2.289842|2.762995|3.191413|4.232388|4.618935|3.561992|2.872555|9.099302|6.912332|6.774876|8.735223|8.850330|17.726166|9.000392|5.663902|6.755629|5.685518|5.766166|4.525694|0.060754|0.058548|0.062326|0.075595|0.081841|0.085828|0.114467|0.131831|0.120718|0.096606|0.096299|0.077333|0.070701|0.210485|0.203481|0.138179|0.500000| |1.771206|2.044606|2.261821|2.740306|2.939076|2.513393|2.128848|5.076944|3.928432|4.064237|6.045878|5.640255|8.933059|17.720643|8.811454|7.742631|5.056057|9.916413|6.503126|0.047408|0.046239|0.048507|0.056377|0.059450|0.061648|0.075515|0.082160|0.079292|0.069204|0.070164|0.057964|0.054355|0.113563|0.124461|0.090512|0.215650|0.500000| 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