Version2.4 2021-04-29T18:26:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=N#N 27307 CHEMBL129 RHF 6-31G(d) (6D,7F) Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=N#N C01[X(C10H13N5O4)] 90 C1 311 OC[C@H]1O[C@H](C[C@@H]1N=N#N)n1cc(C)c(=O)[nH]c1=O OC[C@H]1O[C@H](C[C@@H]1N=N#N)n1cc(C)c(=O)[nH]c1=O CC1=CN([C@H]2C[C@H](N=[N]#N)[C@@H](CO)O2)C(=O)NC1=O InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 InChI=1/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1/f/h12H Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=N#N C01[X(C10H13N5O4)] 90 C01 311 OC[C@H]1O[C@H](C[C@@H]1N=N#N)n1cc(C)c(=O)[nH]c1=O OC[C@H]1O[C@H](C[C@@H]1[N][N]N)n1cc(C)c(=O)[nH]c1=O CC1=CN([C@H]2C[C@H]([N][N]N)[C@@H](CO)O2)C(=O)NC1=O InChIKey=SKTNPLZNJYLKAP-XLPZGREQSA-N InChI=1S/C10H15N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H2,11,13)(H,12,17,18)/t6-,7+,8+/m0/s1 InChI=1/C10H15N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H2,11,13)(H,12,17,18)/t6-,7+,8+/m0/s1/f/h12H,11H2 1481.7620576508 -957.8948133 1-A 5971.2480 70 241 311 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.57916 -20.56114 -20.54965 -20.54631 -15.79911 -15.67884 -15.63813 -15.62326 -15.60979 -11.41259 -11.37259 -11.35053 -11.31857 -11.28871 -11.28502 -11.27803 -11.25415 -11.24482 -11.23485 -1.53396 -1.45158 -1.42234 -1.41035 -1.36855 -1.31269 -1.30906 -1.25017 -1.11247 -1.09146 -1.04794 -0.96806 -0.94723 -0.91806 -0.89448 -0.84587 -0.82072 -0.78176 -0.76417 -0.75015 -0.72753 -0.71868 -0.70466 -0.69898 -0.68750 -0.67627 -0.67179 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0.0617 0.1688 0.0668 0.1055 0.0521 0.1368 0.2555 0.2999 0.3103 0.3669 0.3363 1.1137 0.6905 0.6703 0.5549 0.9210 0.6728 1.4752 3.5933 1.5308 0.3772 1.7846 2.1633 2.0461 2.2922 2.8156 3.8200 1.9812 1.3092 1.2331 0.8732 1.8434 2.3923 1.8161 1.7207 2.1015 1.1799 2.2006 3.7947 1.8872 2.2720 3.0363 2.2471 2.3933 5.1354 1.6164 6.4586 1.3528 2.1469 1.6000 1.7624 1.6349 1.7457 2.4392 2.3210 2.1035 2.9395 1.9274 2.7152 1.6110 2.8324 2.4717 1.7428 2.1296 1.7950 13.2592 18.1418 25.3425 49.8071 6.3636 6.3122 6.7041 6.7813 6.7062 6.8278 6.9971 7.0312 6.9448 7.1740 7.5237 9.4255 10.6684 0.4332 2.9219 0.3355 1.5113 1.4494 6.0823 1.9839 4.0216 1.1459 3.3880 21.6606 21.4684 85.6024 26.7445 1.8017 2.0381 2.6545 2.4229 1.9608 31.6425 22.3413 27.0594 5.7598 2.0546 6.6358 19.7334 16.0875 4.3011 63.6130 2.2576 41.0035 6.1658 21.6020 19.1431 110.1383 3.8502 43.1323 12.0749 13.7783 32.0464 28.3922 38.5197 5.6586 43.4964 0.4211 33.1947 98.4005 23.0179 54.9292 143.5324 88.3745 173.3103 27.5042 42.5080 394.3246 76.1742 56.3388 14.1496 3.7712 13.1575 53.8099 105.5761 60.0267 43.2508 35.7458 11.1635 73.4045 4.6664 132.6477 14.0255 17.6965 39.2320 8.8151 112.5649 1213.5377 550.0969 981.5233 52.2240 34.9814 2.2560 50.9634 42.0139 53.2243 18.8847 22.2055 9.4676 13.7721 6.2821 94.4717 57.9612 2.8394 2.7767 4.0640 1.7648 0.3760 0.5770 0.5226 2.6365 0.8175 0.1859 1.1195 1.5725 3.2762 1.6505 1.4435 1.5363 0.8920 1.1304 1.8807 1.0618 1.5238 3.1835 1.9936 3.3670 0.3381 3.9390 0.3957 2.2626 2.9838 6.9766 1.9314 2.7661 4.8232 2.8645 0.9460 4.0916 13.9789 2.2286 6.1677 2.6176 8.3480 6.6281 10.5734 2.5154 0.8178 8.8302 5.1429 1.3718 6.6287 0.9976 6.6481 0.8698 21.3875 3.7499 5.7807 10.4119 3.7594 3.1602 1.1797 6.2555 3.0920 22.5323 12.6958 5.0730 4.0396 18.4986 17.7426 17.9786 17.8333 3.1848 14.7515 7.0177 6.6601 73.4370 2.0816 48.4209 113.9341 86.6770 151.6334 103.5616 25.1298 40.2251 105.6498 99.0031 77.5574 15.8629 38.5461 53.7997 58.7091 127.1988 0.7479 0.7473 0.7453 0.7167 0.7272 0.7451 0.5407 0.5684 0.5257 0.5131 0.5338 0.3876 0.7032 0.4367 0.4640 0.0366 0.6334 0.7492 0.6519 0.7335 0.1848 0.5703 0.1702 0.5956 0.6110 0.3448 0.7220 0.6287 0.7497 0.1044 0.1588 0.7491 0.4308 0.5912 0.7452 0.1415 0.1344 0.4650 0.7495 0.5223 0.5714 0.5202 0.2188 0.7477 0.7434 0.4618 0.5921 0.5917 0.7337 0.5629 0.2845 0.7496 0.1839 0.7034 0.3033 0.7034 0.7426 0.7284 0.7271 0.7311 0.7080 0.5035 0.4622 0.7439 0.5522 0.4346 0.4999 0.7493 0.5830 0.4010 0.7026 0.4236 0.7472 0.2001 0.5931 0.2632 0.3430 0.1612 0.0232 0.3768 0.7500 0.1952 0.0989 0.7490 0.6617 0.3896 0.5671 0.2765 0.2644 0.3135 0.8558 0.8554 0.8540 0.8350 0.8421 0.8539 0.7019 0.7248 0.6892 0.6782 0.6961 0.5587 0.8257 0.6079 0.6339 0.0707 0.7755 0.8566 0.7893 0.8463 0.3119 0.7264 0.2909 0.7466 0.7586 0.5128 0.8386 0.7720 0.8569 0.1891 0.2740 0.8566 0.6022 0.7431 0.8540 0.2479 0.2370 0.6348 0.8568 0.6862 0.7273 0.6843 0.3590 0.8556 0.8528 0.6318 0.7438 0.7435 0.8464 0.7203 0.4429 0.8569 0.3107 0.8258 0.4654 0.8259 0.8523 0.8429 0.8420 0.8447 0.8290 0.6698 0.6322 0.8532 0.7115 0.6058 0.6666 0.8567 0.7366 0.5724 0.8253 0.5951 0.8553 0.3334 0.7446 0.4167 0.5108 0.2777 0.0454 0.5474 0.8571 0.3266 0.1800 0.8565 0.7964 0.5607 0.7238 0.4332 0.4183 0.4773 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 6 6 6 7 6 8 7 1 6 8 6 1 6 6 1 6 1 8 6 8 7 7 7 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 15.99491 14.00307 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2533.61410 9062.69862 9881.71731 0.99990 -0.00471 -0.01357 0.00495 0.99983 0.01779 0.01349 -0.01786 0.99975 1 0.03419 0.00956 0.00877 0.71232 0.19914 0.18263 36.20 47.89 55.45 78.61 120.28 163.90 226.00 247.07 251.17 259.95 305.34 326.46 347.31 392.29 397.81 459.46 464.49 561.92 612.80 629.73 687.28 716.07 752.24 800.65 842.59 886.30 954.50 990.87 1061.62 1105.15 1124.68 1166.20 1221.16 1223.21 1259.14 1307.73 1383.63 1442.07 1495.94 1538.05 1598.24 1621.42 1659.01 1671.54 1699.11 1738.45 1741.24 1776.18 1811.15 1832.35 1852.03 1922.09 1944.14 1978.60 1995.77 2010.36 2034.61 2058.66 2079.85 2134.96 2143.59 2197.25 2222.07 2245.22 2257.01 2263.62 2288.96 2329.05 2346.41 2351.47 2363.81 2374.26 2398.52 2704.39 2824.33 2862.14 3565.03 4591.36 4627.94 4646.33 4670.10 4671.13 4705.31 4720.69 4729.82 4737.49 4785.35 4914.85 5540.56 5926.94 0.269350 0.286119 0.287063 0.222532 -957.625463 -957.608695 -957.607751 -957.672281 2.164347D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=N#N 27307 CHEMBL129 RHF 6-31G(d) (6D,10F) C1 267.096754 |X|Y|Z| 66.513915 31.273843 23.855577 36.747508 11 6 7 8 8 2 1 |36.858105| |12.674833|36.858105| |7.604412|14.328928|36.858105| |5.008098|7.913310|13.744216|53.358707| |4.385822|6.705490|7.960281|18.873836|36.858105| |3.437770|4.716260|5.431310|11.425898|15.891176|73.516695| |5.054600|7.966237|7.194425|11.226680|13.926796|15.109588|53.358707| |4.168296|5.776971|5.224694|8.104490|9.489636|13.979290|25.969692|0.500000| |7.483990|13.001266|7.962815|9.237895|7.689934|9.545723|18.716503|0.259679|36.858105| |6.602709|8.050505|5.426351|6.483646|5.389734|7.552965|11.555497|0.216459|15.943066|73.516695| |3.846956|5.138401|7.760516|17.755801|7.772166|12.188349|7.078997|0.118968|4.471466|6.210577|36.858105| |4.004390|5.066154|7.836086|12.812510|5.788336|8.905019|5.986157|0.101461|4.105008|5.815899|17.619314|0.500000| |3.085854|3.908439|5.141744|10.173820|6.217720|11.700685|5.927867|0.106335|3.655195|5.319976|12.378598|0.245051|36.858105| |2.629631|3.244358|4.009001|7.480406|5.259072|11.218990|5.204411|0.097923|3.164003|4.743586|7.876771|0.165107|12.441159|36.858105| |2.585973|3.221805|3.841862|7.232434|5.740254|13.999279|5.638526|0.109425|3.287333|4.958150|6.504877|0.135899|8.843968|17.626196|0.500000| |2.726146|3.331508|4.169952|7.464659|4.953485|9.706150|5.039480|0.093433|3.161151|4.731918|8.220590|0.179242|7.982270|12.450750|0.245433|36.858105| |2.542772|3.006135|3.733491|6.224577|3.999194|7.513343|4.277732|0.079546|2.789176|4.239613|6.753050|0.170598|6.725720|8.861919|0.175371|17.548782|0.500000| |3.394004|4.337841|5.852138|11.140073|6.453975|11.191575|6.257626|0.109935|3.946094|5.670943|13.713660|0.261488|8.079727|8.161304|0.189219|13.504901|0.258222|73.516695| |2.449867|2.935958|3.458761|5.866910|4.282031|8.681549|4.623118|0.089045|2.895159|4.451860|5.326003|0.123111|5.112178|7.466048|0.200492|12.611031|0.248687|14.184652|36.858105| |2.380178|2.769288|3.216228|5.104373|3.597125|6.812502|4.087270|0.078374|2.674067|4.168452|4.491325|0.111896|4.037012|5.085353|0.132445|8.061499|0.210033|11.761189|13.610302|73.516695| |2.223010|2.631616|3.140322|5.360480|3.773743|7.726817|4.050498|0.077958|2.560005|3.955546|5.205968|0.125707|7.593056|12.975336|0.250217|7.792553|0.211554|9.477967|5.846237|7.783899|53.358707| |2.046507|2.404772|2.786406|4.680244|3.453157|7.237131|3.809643|0.075062|2.395652|3.758594|4.185408|0.101890|5.908662|8.408330|0.219829|5.458771|0.143237|7.405532|4.700981|6.429693|21.099269|53.358707| |1.883897|2.189784|2.478911|4.072874|3.077503|6.437987|3.502286|0.070243|2.213122|3.525213|3.460192|0.085592|4.624342|5.850181|0.168035|4.205965|0.110655|6.064884|3.854156|5.466131|11.136600|23.540841|53.358707| |17.574542|8.892596|5.931854|5.854021|3.952682|5.656959|6.317967|0.110392|6.738788|11.731215|3.407314|0.096850|2.759402|2.431921|0.067015|2.561878|0.066384|5.608680|2.365607|4.149324|2.816134|2.601549|2.404730|0.500000| |17.572194|8.890463|5.930900|5.862513|3.937505|5.628671|6.297508|0.109875|6.724254|11.721395|3.381991|0.097051|2.845183|2.423520|0.066668|2.451123|0.063753|5.259372|2.212147|3.787708|2.830912|2.642656|2.458354|0.303182|0.500000| |17.574333|8.886445|7.218486|6.442341|3.927617|5.613194|5.718297|0.097633|5.506782|8.584640|3.871319|0.117686|3.080857|2.604572|0.069713|2.733431|0.072256|6.050319|2.422134|4.238353|3.030503|2.762651|2.529863|0.300744|0.300672|0.500000| |6.938305|9.099425|17.766541|12.520021|5.738538|7.815178|6.975974|0.112240|5.623477|7.634990|7.446608|0.255586|4.942671|3.829404|0.098150|4.089051|0.106445|10.070062|3.323016|5.646149|4.209985|3.680412|3.256583|0.151340|0.151226|0.217700|0.500000| |2.873261|3.482104|4.499739|7.837087|4.712159|8.534000|4.890783|0.088752|3.174570|4.726953|8.850569|0.233271|17.580061|8.879897|0.176643|6.611391|0.180694|11.346899|4.392649|6.517122|10.188150|7.782571|6.113577|0.071198|0.074253|0.081626|0.128102|0.500000| |3.112296|3.982259|5.024138|9.849539|6.706851|12.915947|6.439210|0.116765|3.866492|5.635143|8.671220|0.186060|17.647582|8.684987|0.222229|5.762873|0.136714|10.636936|4.250889|6.062437|8.407371|7.546002|6.309282|0.076647|0.081537|0.084565|0.128232|0.301389|0.500000| |2.173583|2.562102|2.961219|4.930825|3.663716|7.576424|4.054999|0.079667|2.552901|3.993311|4.390475|0.104394|4.607665|7.029783|0.194516|8.972942|0.210249|10.240557|17.507034|16.469811|8.769160|7.291674|5.975698|0.058277|0.055351|0.059723|0.079442|0.113719|0.109519|0.500000| |2.569604|3.136421|3.622883|6.261146|4.918669|10.432165|5.285384|0.103447|3.200693|4.909554|5.224275|0.116995|4.890295|6.711688|0.208241|8.971488|0.175590|13.279068|17.539867|16.412430|6.801307|5.864772|4.986509|0.069407|0.064411|0.069204|0.093260|0.112321|0.118917|0.299530|0.500000| 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