Version2.0 2020-08-01T02:39:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1cccc(c1)OC[C@H](CSc2nnc(n2C3CC3)c4ccncc4)O C66401084 RHF 6-31G(d) (6D,7F) CCc1cccc(c1)OC[C@H](CSc2nnc(n2C3CC3)c4ccncc4)O C01[X(C21H24N4O2S1)] 150 C1 472 CCc1cccc(c1)OC[C@H](CSc1nnc(n1C1CC1)c1ccncc1)O CCc1cccc(c1)OC[C@H](CSc1nnc(n1C1CC1)c1ccncc1)O CCc1cccc(OC[C@@H](O)CSc2nnc(n2C3CC3)c4ccncc4)c1 InChIKey=YRYYUWKNYNLBCZ-GOSISDBHSA-N InChI=1S/C21H24N4O2S/c1-2-15-4-3-5-19(12-15)27-13-18(26)14-28-21-24-23-20(25(21)17-6-7-17)16-8-10-22-11-9-16/h3-5,8-12,17-18,26H,2,6-7,13-14H2,1H3/t18-/m1/s1 InChI=1/C21H24N4O2S/c1-2-15-4-3-5-19(12-15)27-13-18(26)14-28-21-24-23-20(25(21)17-6-7-17)16-8-10-22-11-9-16/h3-5,8-12,17-18,26H,2,6-7,13-14H2,1H3/t18-/m1/s1 CCc1cccc(c1)OC[C@H](CSc2nnc(n2C3CC3)c4ccncc4)O C01[X(C21H24N4O2S1)] 150 C01 472 CCc1cccc(c1)OC[C@H](CSc1nnc(n1C1CC1)c1ccncc1)O CC[C]1[CH][CH][CH][C]([CH]1)OC[C@H](CS[C]1[N][N]=C(N1C1CC1)[C]1[CH][CH][N][CH][CH]1)O CC[C]1[CH][CH][CH][C]([CH]1)OC[C@@H](O)CS[C]2[N]N=C([C]3[CH][CH][N][CH][CH]3)N2C4CC4 InChIKey=YRYYUWKNYNLBCZ-GOSISDBHSA-N InChI=1S/C21H24N4O2S/c1-2-15-4-3-5-19(12-15)27-13-18(26)14-28-21-24-23-20(25(21)17-6-7-17)16-8-10-22-11-9-16/h3-5,8-12,17-18,26H,2,6-7,13-14H2,1H3/t18-/m1/s1 InChI=1/C21H24N4O2S/c1-2-15-4-3-5-19(12-15)27-13-18(26)14-28-21-24-23-20(25(21)17-6-7-17)16-8-10-22-11-9-16/h3-5,8-12,17-18,26H,2,6-7,13-14H2,1H3/t18-/m1/s1 2507.3024529315 -1574.1672276 1-A 25020.1043 105 367 472 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96718 -20.59089 -20.57295 -15.64565 -15.58091 -15.57617 -15.57052 -11.33167 -11.31266 -11.30156 -11.30004 -11.29728 -11.29524 -11.27921 -11.27731 -11.27500 -11.26978 -11.25490 -11.25290 -11.25063 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1424.01 1438.85 1462.11 1524.09 1524.73 1558.60 1573.37 1574.48 1581.44 1581.66 1603.62 1624.00 1656.19 1688.08 1691.93 1695.03 1704.63 1713.33 1717.37 1740.30 1743.31 1753.19 1772.21 1786.08 1806.63 1812.47 1820.84 1830.93 1834.92 1864.92 1893.55 1897.83 1912.64 1945.30 1961.59 2008.17 2017.44 2024.09 2060.32 2103.47 2117.62 2122.26 2142.74 2154.13 2158.09 2215.41 2245.26 2246.58 2263.66 2273.82 2290.58 2316.15 2335.58 2338.59 2354.33 2360.27 2380.85 2390.82 2396.22 2404.91 2408.17 2415.54 2504.84 2556.48 2567.33 2614.70 2622.92 4582.85 4608.03 4622.16 4656.61 4665.86 4679.20 4700.71 4714.88 4732.41 4788.26 4792.11 4797.23 4818.20 4824.24 4847.18 4852.56 4855.64 4859.55 4896.32 4900.08 4906.95 4915.96 4926.92 5878.59 0.456308 0.481456 0.482400 0.395375 -1573.710919 -1573.685772 -1573.684827 -1573.771852 2.918833D-04 MUNgauss RevisionA2.0 retrievium 01-Aug-2020 DUDE CCc1cccc(c1)OC[C@H](CSc2nnc(n2C3CC3)c4ccncc4)O C66401084 RHF 6-31G(d) (6D,10F) C1 396.161998 |X|Y|Z| 39.748476 19.573543 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|2.041610|2.167557|2.556415|2.518703|2.898297|3.646051|3.769139|3.026481|8.381029|6.993917|8.764334|0.173271|17.584003|56.487407|6.434345|8.862745|6.155467|3.950927|6.096962|3.691142|2.936791|3.367624|3.042994|2.674762|2.255700|2.881571|2.281911|2.721556|12.156237|0.051228|0.055733|0.060263|0.055364|0.059772|0.061685|0.075836|0.115984|0.081740|0.205486|0.179981|0.500000| |1.997190|2.179460|2.566095|2.512459|2.872450|3.607027|3.777058|3.050037|8.479516|6.875466|8.806212|0.215263|17.646153|56.631211|6.955246|10.112342|6.676599|4.163362|6.360272|3.757849|3.110340|3.611526|3.154728|2.848892|2.361750|2.946704|2.288409|2.716921|10.104854|0.050411|0.053940|0.058127|0.056189|0.060938|0.061508|0.074837|0.113372|0.082894|0.165030|0.211945|0.302906|0.500000| |1.391798|1.440188|1.571236|1.517913|1.623663|1.840888|1.938632|1.764842|3.964763|2.522350|3.074611|0.082970|3.683956|38.717886|6.279700|6.324097|6.263053|6.090537|12.290534|17.718095|8.620108|8.631108|5.234454|3.826084|3.274884|4.558730|4.141141|5.634852|5.568115|0.036387|0.037632|0.040888|0.037504|0.040703|0.038877|0.043209|0.053906|0.050079|0.068839|0.067642|0.099384|0.095057|0.500000| |1.233933|1.282842|1.379119|1.330714|1.406082|1.566694|1.647381|1.529081|3.304870|2.038930|2.400547|0.067540|2.732900|25.765919|4.125013|4.668277|4.943590|4.738750|7.605916|8.638183|17.723482|8.565789|4.921048|3.942193|3.585078|5.123913|4.554451|5.492249|4.250460|0.032591|0.033250|0.035927|0.033721|0.036503|0.034396|0.037542|0.045371|0.043580|0.054711|0.055822|0.071970|0.074317|0.212898|0.500000| |1.268993|1.334661|1.446295|1.402301|1.492959|1.672248|1.748559|1.606876|3.516680|2.198540|2.584639|0.073545|3.026000|28.130231|4.953335|5.715091|6.287626|6.266223|9.529171|8.622983|17.737659|8.641720|6.338319|5.176252|4.328301|5.641468|4.666915|5.828315|4.388907|0.033406|0.034203|0.036737|0.035200|0.037960|0.036158|0.039939|0.048799|0.045515|0.058282|0.061483|0.078245|0.085594|0.171535|0.292944|0.500000| |1.494211|1.583877|1.727833|1.644494|1.746674|1.997006|2.151948|1.968389|4.489831|2.811750|3.545847|0.105244|4.094842|43.736299|6.236656|6.322004|5.799235|5.016333|9.543842|8.611329|8.641565|17.740091|4.121167|3.473773|2.918003|3.779352|3.065733|3.747642|6.008710|0.039116|0.039839|0.043638|0.041276|0.045515|0.041839|0.045905|0.057798|0.056644|0.072169|0.077186|0.098399|0.112678|0.171760|0.170918|0.212848|0.500000| |1.443875|1.505632|1.623600|1.538047|1.617749|1.831682|1.981215|1.839557|4.096979|2.513698|3.135227|0.090377|3.468019|36.569394|4.803186|4.991120|4.691170|4.113448|7.616828|8.632922|8.565628|17.726420|3.626668|3.002629|2.641508|3.590998|3.014540|3.631396|5.719831|0.037977|0.038504|0.042490|0.039097|0.043259|0.039311|0.042503|0.052532|0.053336|0.066045|0.067121|0.087185|0.090549|0.213561|0.208091|0.170890|0.292778|0.500000| |1.204270|1.273292|1.398167|1.397859|1.520926|1.687967|1.689337|1.524157|3.295121|2.109185|2.308064|0.063397|2.793736|21.726180|4.212504|6.486752|9.445298|7.111627|6.609864|3.932919|3.945505|3.364228|8.892010|17.762157|8.894459|7.749906|5.052678|5.669753|3.746992|0.031543|0.032954|0.034394|0.034014|0.035593|0.036305|0.041683|0.050581|0.041937|0.057275|0.061529|0.076531|0.084172|0.095505|0.096529|0.129820|0.094729|0.078910|0.500000| |1.043924|1.093763|1.184517|1.184656|1.273378|1.388028|1.388305|1.274718|2.666186|1.664031|1.795194|0.049405|2.078792|16.143035|2.848223|4.104458|5.190563|4.137622|4.477471|3.009606|3.196528|2.655332|5.664681|8.922420|17.712082|12.715610|5.922885|5.048470|3.000229|0.027552|0.028630|0.029753|0.029357|0.030565|0.031082|0.035045|0.041084|0.035181|0.045584|0.047874|0.057508|0.060745|0.077249|0.084964|0.101835|0.072278|0.065139|0.214072|0.500000| |1.048477|1.081129|1.163548|1.150451|1.226620|1.342078|1.363262|1.260227|2.646274|1.642882|1.818694|0.049408|2.089340|17.283108|2.941860|3.859260|4.568673|4.099433|4.968966|3.800826|4.005486|3.124798|5.664030|5.047735|5.921357|12.720216|17.707756|8.920392|3.179978|0.027713|0.028707|0.030242|0.028736|0.030266|0.030110|0.033455|0.039378|0.035152|0.045570|0.045703|0.058545|0.057905|0.107870|0.119985|0.112440|0.077682|0.079554|0.109212|0.129958|0.500000| |1.210178|1.250979|1.360602|1.338331|1.437604|1.601114|1.640035|1.496152|3.249947|2.060334|2.355464|0.063253|2.812591|24.866039|4.530052|5.574481|6.635535|6.869301|8.689916|6.775177|6.060107|4.591909|8.844772|5.657882|5.053742|7.769335|8.938005|17.755933|4.127298|0.031761|0.033040|0.035149|0.032974|0.035057|0.034671|0.038915|0.047283|0.041821|0.057132|0.056804|0.078934|0.076551|0.202474|0.168710|0.155270|0.108397|0.112013|0.123805|0.109240|0.215590|0.500000| |2.487827|2.572477|3.014562|2.804810|3.081402|3.880240|4.505452|3.751168|10.811614|7.314784|9.799612|0.189740|7.180991|40.790060|3.979259|4.927230|3.961155|2.783844|4.403919|3.042180|2.519686|2.982722|2.310647|2.051023|1.802119|2.367018|1.883413|2.180766|35.703118|0.061732|0.066697|0.076649|0.063369|0.071662|0.067615|0.077033|0.111770|0.106375|0.215425|0.147934|0.201768|0.144899|0.085437|0.063950|0.065348|0.085546|0.083136|0.057479|0.046347|0.049713|0.064563|0.500000| 1572.710775 -8709.088251 3240.772949 -185.865368 -4081.469895 2507.302633 -1574.167262 2.000926 409B000000000008 4421847EFF4CA49B 43A55AD0742CAB68 41F82253F0000001 B7C16C2614EA0800 4413CE67C1F3FD93