Version2.0 2020-07-29T19:04:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)Nc1ccccc1Sc2ccccc2)Sc3ncc(c(n3)N)C#N C07204602 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)Nc1ccccc1Sc2ccccc2)Sc3ncc(c(n3)N)C#N C01[X(C20H17N5O1S2)] 129 C1 462 N#Cc1cnc(nc1N)S[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)C N#Cc1cnc(nc1N)S[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)C C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc2ccccc2Sc3ccccc3 InChIKey=AEZUHWNYXMNADZ-CYBMUJFWSA-N InChI=1S/C20H17N5OS2/c1-13(27-20-23-12-14(11-21)18(22)25-20)19(26)24-16-9-5-6-10-17(16)28-15-7-3-2-4-8-15/h2-10,12-13H,1H3,(H,24,26)(H2,22,23,25)/t13-/m1/s1 InChI=1/C20H17N5OS2/c1-13(27-20-23-12-14(11-21)18(22)25-20)19(26)24-16-9-5-6-10-17(16)28-15-7-3-2-4-8-15/h2-10,12-13H,1H3,(H,24,26)(H2,22,23,25)/t13-/m1/s1/f/h24H,22H2 C[C@H](C(=O)Nc1ccccc1Sc2ccccc2)Sc3ncc(c(n3)N)C#N C01[X(C20H17N5O1S2)] 129 C01 462 N#Cc1cnc(nc1N)S[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)C N#C[C]1[CH][N][C]([N][C]1[NH2])S[C@@H](C(=O)N[C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][CH][CH][CH]1)C C[C@@H](S[C]1[N][CH][C](C#N)[C](N)[N]1)C(=O)N[C]2[CH][CH][CH][CH][C]2S[C]3[CH][CH][CH][CH][CH]3 InChIKey=AEZUHWNYXMNADZ-CYBMUJFWSA-N InChI=1S/C20H17N5OS2/c1-13(27-20-23-12-14(11-21)18(22)25-20)19(26)24-16-9-5-6-10-17(16)28-15-7-3-2-4-8-15/h2-10,12-13H,1H3,(H,24,26)(H2,22,23,25)/t13-/m1/s1 InChI=1/C20H17N5OS2/c1-13(27-20-23-12-14(11-21)18(22)25-20)19(26)24-16-9-5-6-10-17(16)28-15-7-3-2-4-8-15/h2-10,12-13H,1H3,(H,24,26)(H2,22,23,25)/t13-/m1/s1/f/h24H,22H2 2707.4908011784 -1909.4330782 1-A 15591.2108 106 356 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96362 -91.96122 -20.54059 -15.61571 -15.60963 -15.58718 -15.58380 -15.58200 -11.37676 -11.37141 -11.36663 -11.33217 -11.29955 -11.29170 -11.28704 -11.28086 -11.27679 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6.4774 6.8867 4.0059 2.5377 1.7498 2.1404 1.8052 3.2398 6.7617 5.0192 5.8637 5.6896 7.3860 6.0191 3.2342 5.6270 3.3093 5.7835 7.5833 3.5399 3.5676 1.7727 8.5704 2.8868 5.1030 2.1867 1.3839 6.5165 6.4199 8.7046 6.3973 6.1826 2.3826 10.8184 4.2509 4.1572 4.0562 6.1063 1.5534 2.6593 1.6532 9.8649 4.6577 1.2472 1.4391 3.2261 1.3621 5.2397 3.0745 1.7837 2.2487 1.3654 1.4347 2.9671 1.3313 1.3283 3.8306 2.4626 2.5233 1.7804 2.1935 2.3931 1.9906 2.3039 2.7294 1.7313 5.9709 2.0181 1.1567 5.1248 1.4344 1.4792 2.2997 2.3066 1.3755 1.6400 2.4850 1.3197 1.6685 4.3891 1.2301 2.0683 2.1514 3.6783 2.1995 1.0633 1.0512 2.0163 2.2283 7.1208 5.0990 4.0996 4.9333 4.7071 3.8176 1.5312 8.5745 12.6922 1.0411 1.0962 1.0975 1.0950 1.0869 1.0898 1.0887 1.0941 1.0932 1.0945 1.0972 1.0975 1.0958 1.0936 1.0461 1.0781 1.1076 0.0002 0.0007 0.0009 0.0020 0.0023 0.0098 0.0113 0.0180 0.0301 0.0328 0.0445 0.1177 0.1109 0.0913 0.1718 0.1918 0.1371 0.0878 0.0676 0.0884 0.0784 0.1586 0.3484 0.2816 0.4279 0.5468 0.7680 0.6702 0.3889 0.7054 0.4443 0.7882 1.1045 0.5484 0.6583 0.3279 1.7197 0.6265 1.2021 0.5173 0.3281 1.7014 1.7320 2.4230 2.0500 2.1043 0.8327 3.7957 1.5114 1.5754 1.6207 2.4529 0.6495 1.1470 0.7286 4.5096 2.3600 0.6711 0.8431 1.9720 0.8640 3.4118 2.1429 1.2458 1.5928 0.9797 1.0625 2.2115 0.9967 0.9950 2.9330 1.9675 2.0212 1.4685 1.8300 2.0416 1.7054 1.9865 2.3903 1.5854 5.8079 1.9818 1.1600 5.1892 1.4718 1.5422 2.5314 2.5592 1.6404 1.9893 3.1194 1.6792 2.2544 6.1509 1.7626 3.1410 3.2750 5.7081 3.4326 1.6810 1.6690 3.2601 3.8719 12.5073 9.4858 7.6718 9.3437 8.9529 7.2727 2.9901 19.4986 50.1296 6.3449 6.9885 7.1045 7.1488 7.2255 7.2821 7.2754 7.3553 7.3717 7.3997 7.4266 7.4613 7.4643 7.7121 9.0785 9.5506 10.2706 0.3023 0.0973 0.5137 1.2725 0.1450 1.1420 0.3976 3.1682 2.0766 3.2961 2.6287 3.5676 7.0797 0.6822 2.2300 4.8245 10.3566 50.0108 237.1885 5.0239 4.4724 1.3185 4.1596 7.7475 11.6347 1.9463 6.5902 1.9584 0.3571 1.3316 0.2331 3.5545 1.7835 4.5729 13.3912 12.8480 0.9140 19.1989 9.7339 0.9246 95.7233 1.0711 0.2078 3.0442 8.3847 2.6050 24.0712 0.1300 0.9815 20.8625 3.8012 3.8464 45.8437 7.9636 68.9459 55.5901 4.4189 0.3249 2.8945 16.2881 2.4789 50.4232 0.2441 4.6921 8.4047 0.1129 1.0069 6.6970 0.6531 0.2250 7.5199 48.9482 17.9858 1.8295 1.2257 14.6925 25.2026 2.0063 10.1262 1.9211 7.7331 155.0114 0.5606 146.1040 6.7073 0.2575 174.7969 24.3303 17.8668 96.8433 3.4245 2.1858 115.1191 509.6603 8.4203 40.0674 122.7005 231.5500 10.7801 2.0761 5.0569 27.7289 498.3532 334.6889 4.6946 274.3165 34.5781 8.9407 464.5502 628.0382 219.1717 114.5775 22.7012 20.1995 15.5386 9.1660 1.3476 3.2001 2.7048 24.3205 20.7258 9.9798 28.7268 20.9634 7.9713 1.4000 154.2168 48.3830 84.3467 1.7924 2.5963 3.2673 3.7604 7.6690 1.9046 5.3812 5.1725 1.6544 2.2069 1.6347 2.1301 2.3543 0.5687 2.2490 3.3850 0.2680 0.2306 0.1008 1.5593 1.6235 1.4152 2.3352 3.9721 0.4272 1.2048 1.0261 4.5406 0.2063 0.9904 0.4537 2.8356 3.9921 0.6024 3.0195 7.8109 3.7857 0.9480 6.0964 3.7394 3.3880 0.7273 3.9402 8.9610 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7128.6969 23661.9459 26948.9183 1.00000 0.00113 0.00073 -0.00114 0.99973 0.02340 -0.00070 -0.02340 0.99973 1 0.01215 0.00366 0.00321 0.25317 0.07627 0.06697 11.71 18.42 22.98 34.92 38.99 72.11 86.67 106.29 122.11 135.59 156.79 219.77 229.24 262.40 305.28 312.80 346.82 348.64 368.52 380.97 390.65 414.68 425.49 443.99 506.34 581.07 604.44 625.46 649.97 663.66 686.85 691.98 715.35 737.76 805.16 806.16 839.65 873.23 909.76 911.73 912.64 957.78 973.61 988.95 1061.09 1093.54 1108.14 1110.28 1117.69 1153.91 1184.86 1188.01 1212.01 1231.03 1244.33 1267.33 1334.25 1374.95 1434.68 1465.50 1492.88 1512.53 1564.90 1566.51 1577.55 1587.72 1613.09 1618.27 1621.83 1622.29 1640.17 1675.44 1677.62 1702.36 1712.08 1731.29 1734.97 1740.54 1754.11 1793.74 1848.66 1857.47 1877.03 1886.16 1898.74 1913.95 1966.60 1974.39 2046.95 2064.42 2100.11 2114.43 2178.85 2218.97 2243.68 2309.93 2312.66 2335.03 2341.64 2356.84 2361.85 2383.44 2470.86 2484.20 2556.60 2564.16 2579.65 2585.07 2587.15 2619.39 2826.61 3725.18 4627.48 4732.72 4769.12 4789.32 4832.86 4845.33 4845.45 4860.12 4867.40 4873.80 4876.69 4887.33 4892.14 4977.58 5521.89 5579.03 5707.89 0.366235 0.390672 0.391616 0.305737 -1909.066843 -1909.042406 -1909.041462 -1909.127341 2.880396D-04 MUNgauss RevisionA2.0 retrievium 29-Jul-2020 DUDE C[C@H](C(=O)Nc1ccccc1Sc2ccccc2)Sc3ncc(c(n3)N)C#N C07204602 RHF 6-31G(d) (6D,10F) C1 407.087454 |X|Y|Z| 107.183993 54.112139 34.273811 58.361845 23 6 7 16 18 3 2 |36.858105| |12.453519|36.858105| |8.860405|17.668457|0.500000| |7.611731|12.486477|0.244518|36.858105| |6.380899|8.023894|0.163085|15.906060|73.516695| |5.521654|7.861282|0.212694|14.018540|14.929306|53.358707| |4.063348|5.029333|0.136304|7.666990|11.617818|18.466136|36.858105| |3.540482|4.219385|0.108993|6.305733|11.679081|10.596320|13.698095|36.858105| |2.844467|3.238339|0.085773|4.335625|8.034775|7.001180|7.923712|13.765190|36.858105| |2.588649|2.901539|0.079415|3.683135|6.471888|6.175517|6.814771|7.907216|13.772701|36.858105| |2.773603|3.129183|0.088308|3.907711|6.467485|7.036479|7.893474|6.882677|7.993289|13.775181|36.858105| |3.410274|3.988328|0.114515|5.166818|7.956056|10.742430|13.578994|7.907562|6.880560|7.897039|13.718280|36.858105| |3.390352|3.878221|0.120205|4.409233|6.494527|8.524999|6.805296|4.671210|4.183414|4.722103|6.978566|10.661977|388.023441| |3.886731|4.056823|0.123463|4.416957|6.562608|7.670752|5.513693|4.049434|3.584798|3.852117|5.049653|6.771929|75.576071|36.858105| |3.633969|3.605311|0.103271|4.058896|6.417869|6.607352|5.099892|4.041251|3.698799|3.986784|5.001151|6.026073|48.441568|13.714845|36.858105| |3.591161|3.327102|0.093841|3.561848|5.789959|5.333737|3.906626|3.300098|3.039893|3.174806|3.707260|4.238587|33.241415|7.936396|13.762874|36.858105| |3.766177|3.364625|0.097068|3.367070|5.379431|4.890553|3.379471|2.854364|2.594616|2.669482|3.085186|3.570910|29.636908|6.852343|7.919573|13.739227|36.858105| |4.038912|3.713887|0.112969|3.556608|5.455284|5.269812|3.489156|2.855224|2.553445|2.627891|3.097009|3.708276|33.577451|7.920762|6.871057|7.955455|13.762673|36.858105| |4.119414|4.133463|0.131428|4.067754|5.989107|6.515096|4.272545|3.301438|2.910855|3.037093|3.741697|4.743140|49.604486|13.720038|7.933016|6.886745|7.931572|13.739351|36.858105| |6.798381|10.402451|0.222201|7.089471|11.140355|7.007024|3.852196|3.553259|2.831506|2.505796|2.604155|3.129778|21.223277|2.959622|2.697144|2.524881|2.548457|2.761291|3.001474|388.023441| |5.392602|6.799235|0.193334|4.683274|7.234171|5.394566|3.099520|2.803144|2.337477|2.148186|2.272537|2.692810|19.448153|2.718997|2.427536|2.305227|2.402067|2.678461|2.885489|76.953829|36.858105| |5.556708|6.579399|0.218502|4.418039|6.572190|5.374290|3.070210|2.689223|2.263157|2.125841|2.298830|2.751491|20.864937|2.976903|2.594213|2.477721|2.650043|3.055974|3.295597|50.502788|14.389399|53.358707| |4.128698|4.529774|0.145260|3.392827|5.233877|4.295258|2.576578|2.288971|1.977582|1.883904|2.033875|2.379249|18.326859|2.603932|2.283185|2.204121|2.380181|2.745908|2.912755|34.894283|8.520016|19.652691|36.858105| |3.370942|3.673623|0.111133|2.909296|4.648076|3.673441|2.268927|2.068209|1.809914|1.718247|1.827476|2.095107|15.786068|2.209810|1.974913|1.909926|2.035025|2.291629|2.412697|30.731453|7.188932|10.914385|13.823664|36.858105| |3.372122|3.764652|0.108493|3.024431|4.940261|3.722830|2.304886|2.143069|1.866039|1.744941|1.828358|2.086101|15.233513|2.109449|1.910008|1.837536|1.923974|2.125246|2.245205|35.389634|8.425372|9.487041|8.035413|13.451719|36.858105| |4.043497|4.743064|0.131437|3.696493|6.034098|4.373342|2.643277|2.464853|2.102878|1.934166|2.016276|2.327418|16.628896|2.297678|2.084414|1.990179|2.061524|2.263595|2.411769|52.590719|14.463648|10.972751|7.087076|8.023380|14.400221|53.358707| |2.780934|3.044239|0.086077|2.569458|4.306542|3.194829|2.032996|1.925633|1.702599|1.593502|1.652194|1.852848|13.391776|1.844755|1.691269|1.631812|1.697034|1.849903|1.941981|28.007995|5.488842|6.375757|5.268204|7.907620|14.273615|11.406098|53.358707| |2.741676|2.904696|0.087337|2.401308|3.890878|3.097021|1.964790|1.803604|1.606653|1.541724|1.638076|1.849069|14.043351|1.967166|1.769709|1.723538|1.843185|2.066997|2.152717|23.201304|4.668054|7.035070|7.735954|13.312155|7.670158|7.034778|9.014167|36.858105| |2.374326|2.482575|0.074118|2.104508|3.442416|2.743274|1.769869|1.634223|1.472406|1.421695|1.507642|1.683458|12.809891|1.794706|1.624769|1.589180|1.699817|1.895341|1.960251|19.421881|3.650796|5.416520|5.411152|7.417329|5.433110|5.439714|7.204577|16.743787|53.358707| |17.610422|8.816115|0.173671|6.974885|12.305325|6.653625|3.816331|3.510536|2.835355|2.531102|2.639445|3.158895|21.419171|3.403026|3.326623|3.329367|3.394972|3.468551|3.478129|45.180217|4.726038|6.166475|3.532713|3.031330|3.128681|5.134987|3.609530|2.503969|2.983078|0.500000| |17.603463|8.839000|0.214027|5.529248|8.516013|5.987267|3.378888|2.978373|2.465662|2.280305|2.445598|2.946414|21.540304|3.445098|3.185595|3.210491|3.493655|3.834627|3.809119|45.123889|5.955307|8.905998|4.846946|3.845496|3.748056|5.998106|4.121681|3.086207|3.596357|0.299920|0.500000| |17.538693|8.831669|0.212483|6.919368|10.199838|7.688121|4.259181|3.600726|2.924360|2.713813|2.965261|3.685914|26.728740|4.666259|4.412031|4.472454|4.783973|5.096952|5.036229|36.027332|4.301144|6.328049|3.653525|2.985641|2.913680|4.573016|3.330445|2.502736|2.997569|0.300245|0.301055|0.500000| |5.403387|7.665666|0.250333|9.458300|10.867271|26.078285|9.374872|5.799165|4.307064|4.068692|4.879395|7.527813|53.610610|6.497386|5.017102|4.013343|3.807543|4.339080|5.734782|35.073671|4.125515|5.897807|3.458366|2.882458|2.846107|4.473778|3.282617|2.427322|2.917119|0.125669|0.124879|0.157119|0.500000| |3.733053|4.480870|0.110470|6.913293|14.882776|9.679793|8.939433|17.824683|8.927847|5.642563|4.965394|5.639823|27.482588|3.519454|3.519147|3.008458|2.664094|2.661828|3.001969|28.054648|2.973744|3.774239|2.339524|2.132286|2.248493|3.578995|2.756188|1.845052|2.266278|0.106209|0.086514|0.101868|0.145659|0.500000| |2.588905|2.898502|0.075927|3.767886|7.277103|5.678306|5.651561|8.972912|17.718114|8.921347|5.667144|4.956052|24.066703|3.002852|3.129158|2.673376|2.312383|2.259201|2.516819|18.707205|2.174546|2.833627|1.833936|1.699529|1.766910|2.705292|2.217990|1.516048|1.898224|0.073013|0.062972|0.072996|0.098694|0.216588|0.500000| |2.265725|2.494484|0.068413|3.057291|5.436132|4.917242|4.922573|5.628719|8.892505|17.728636|8.918051|5.628877|27.845744|3.295009|3.454530|2.843768|2.410505|2.354666|2.668044|15.666204|1.919433|2.586181|1.706002|1.570078|1.593662|2.382124|1.999018|1.422403|1.797163|0.061927|0.056228|0.065789|0.092235|0.124040|0.214067|0.500000| |2.496397|2.762984|0.079164|3.291723|5.432256|5.715722|5.635999|4.958643|5.666763|8.917742|17.736948|8.964640|48.083561|4.887309|4.828539|3.616255|3.026214|3.042173|3.663070|16.534461|2.083871|2.902998|1.916626|1.726168|1.711194|2.534376|2.113890|1.564406|1.973058|0.065695|0.062232|0.074526|0.115466|0.107762|0.124304|0.214661|0.500000| |3.281528|3.328796|0.093351|3.917083|6.410295|6.445480|5.499275|4.517580|4.321602|4.839307|6.135233|6.814067|45.907158|8.901534|17.745291|8.928795|5.642375|4.953198|5.642589|18.264421|2.275506|3.241485|2.101517|1.845309|1.806870|2.692930|2.197459|1.657349|2.076961|0.085835|0.079550|0.106629|0.129381|0.105786|0.099871|0.115457|0.162829|0.500000| |3.225659|2.961789|0.081690|3.207014|5.411839|4.676090|3.515139|3.115233|2.941571|3.059722|3.440144|3.745924|27.501703|5.650031|8.944938|17.717281|8.909458|5.652090|4.959140|16.490676|2.103812|3.030302|1.994460|1.753411|1.701350|2.505740|2.076322|1.591166|2.006625|0.085942|0.080423|0.108577|0.094899|0.079697|0.073181|0.077558|0.093398|0.216091|0.500000| |3.460080|3.010194|0.085573|2.963769|4.849332|4.168725|2.886001|2.516113|2.311078|2.357747|2.654632|2.992049|23.994570|4.941563|5.638149|8.904756|17.721110|8.911414|5.641294|16.727900|2.239445|3.348607|2.240813|1.935057|1.828514|2.647023|2.210208|1.768679|2.233691|0.088616|0.091382|0.119313|0.088787|0.066310|0.058204|0.059993|0.072542|0.124140|0.214638|0.500000| |3.859850|3.489239|0.107176|3.202035|4.949450|4.602642|3.009507|2.517141|2.259696|2.307070|2.667960|3.138064|27.854761|5.642407|4.950933|5.649545|8.910898|17.716315|8.929711|19.002911|2.682860|4.256114|2.875601|2.383130|2.170794|3.099294|2.566827|2.170773|2.718890|0.091703|0.106857|0.131056|0.105283|0.066230|0.056275|0.058032|0.073047|0.107527|0.124122|0.214537|0.500000| 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