Version2.1 2020-12-15T06:46:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 20-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)NC(=O)CSC2=NN[C@H](N2c3ccc(cc3)Cl)Cc4cc(=O)[nH]c(=O)[nH]4 C39363051 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)NC(=O)CSC2=NN[C@H](N2c3ccc(cc3)Cl)Cc4cc(=O)[nH]c(=O)[nH]4 C01[X(C22H21Cl1N6O3S1)] 156 C1 545 O=C(Nc1ccc(cc1)C)CSC1=NN[C@H](N1c1ccc(cc1)Cl)Cc1cc(=O)[nH]c(=O)[nH]1 O=C(Nc1ccc(cc1)C)CSC1=NN[C@H](N1c1ccc(cc1)Cl)Cc1cc(=O)[nH]c(=O)[nH]1 Cc1ccc(NC(=O)CSC2=NN[C@@H](CC3=CC(=O)NC(=O)N3)N2c4ccc(Cl)cc4)cc1 InChIKey=CRYCCDWCOAFEFZ-GOSISDBHSA-N InChI=1S/C22H21ClN6O3S/c1-13-2-6-15(7-3-13)24-20(31)12-33-22-28-27-18(10-16-11-19(30)26-21(32)25-16)29(22)17-8-4-14(23)5-9-17/h2-9,11,18,27H,10,12H2,1H3,(H,24,31)(H2,25,26,30,32)/t18-/m1/s1 InChI=1/C22H21ClN6O3S/c1-13-2-6-15(7-3-13)24-20(31)12-33-22-28-27-18(10-16-11-19(30)26-21(32)25-16)29(22)17-8-4-14(23)5-9-17/h2-9,11,18,27H,10,12H2,1H3,(H,24,31)(H2,25,26,30,32)/t18-/m1/s1/f/h24-26H Cc1ccc(cc1)NC(=O)CSC2=NN[C@H](N2c3ccc(cc3)Cl)Cc4cc(=O)[nH]c(=O)[nH]4 C01[X(C22H21Cl1N6O3S1)] 156 C01 545 O=C(Nc1ccc(cc1)C)CSC1=NN[C@H](N1c1ccc(cc1)Cl)Cc1cc(=O)[nH]c(=O)[nH]1 O=c1cc([nH]c(=O)[nH]1)C[C@@H]1NN=C(N1[C]1[CH][CH][C]([CH][CH]1)Cl)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)NC(=O)CSC2=NN[C@@H](CC3=CC(=O)NC(=O)N3)N2[C]4[CH][CH][C](Cl)[CH][CH]4 InChIKey=CRYCCDWCOAFEFZ-GOSISDBHSA-N InChI=1S/C22H21ClN6O3S/c1-13-2-6-15(7-3-13)24-20(31)12-33-22-28-27-18(10-16-11-19(30)26-21(32)25-16)29(22)17-8-4-14(23)5-9-17/h2-9,11,18,27H,10,12H2,1H3,(H,24,31)(H2,25,26,30,32)/t18-/m1/s1 InChI=1/C22H21ClN6O3S/c1-13-2-6-15(7-3-13)24-20(31)12-33-22-28-27-18(10-16-11-19(30)26-21(32)25-16)29(22)17-8-4-14(23)5-9-17/h2-9,11,18,27H,10,12H2,1H3,(H,24,31)(H2,25,26,30,32)/t18-/m1/s1/f/h24-26H 3366.1274445728 -2253.6321021 1-A 29382.3747 126 419 545 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0.4560 0.2819 0.4298 0.3634 0.4251 0.4703 0.2510 0.3375 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 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 6 6 6 6 6 7 6 8 6 16 6 7 7 6 1 7 6 6 6 6 6 6 17 6 6 6 6 8 7 1 6 8 7 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 15.99491 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 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 14587.7619 40994.6142 53954.5599 0.99998 -0.00612 -0.00170 0.00612 0.99997 0.00356 0.00167 -0.00357 0.99999 1 0.00594 0.00211 0.00161 0.12372 0.04402 0.03345 12.35 15.06 17.75 24.49 26.12 33.45 44.28 50.78 56.34 80.24 84.61 106.43 130.55 150.88 181.53 187.66 231.52 237.78 255.05 264.81 305.51 342.61 370.54 403.86 421.19 473.81 486.10 514.27 531.81 534.29 603.84 612.14 628.58 657.94 670.66 689.16 725.82 755.84 792.35 799.01 811.84 824.50 826.84 839.72 872.23 895.16 916.49 927.26 980.42 997.19 1007.51 1036.99 1087.31 1090.50 1100.65 1129.42 1149.03 1169.58 1173.19 1196.85 1226.97 1244.84 1267.00 1310.98 1325.97 1353.50 1359.27 1363.46 1370.12 1375.05 1458.76 1468.77 1475.69 1511.22 1520.38 1536.63 1559.03 1573.06 1578.88 1591.77 1592.11 1604.18 1605.80 1622.63 1629.86 1672.89 1689.39 1701.27 1712.66 1731.94 1734.96 1738.55 1816.54 1833.32 1848.48 1863.85 1864.60 1871.45 1893.43 1895.54 1917.67 1957.88 1963.63 1996.73 1999.40 2073.70 2093.20 2104.63 2134.83 2145.97 2169.26 2205.90 2238.43 2239.05 2248.33 2253.64 2257.92 2300.02 2310.37 2339.36 2352.58 2357.32 2388.97 2408.85 2436.50 2477.81 2543.99 2586.03 2596.25 2626.39 2659.53 2699.53 2834.48 2868.67 2895.10 4604.73 4641.22 4683.90 4691.90 4699.19 4716.70 4744.98 4765.04 4804.25 4832.53 4840.94 4856.80 4876.48 4900.75 4904.43 4934.65 4979.68 5473.91 5543.12 5563.59 5574.79 0.446923 0.475751 0.476695 0.376622 -2253.185180 -2253.156351 -2253.155407 -2253.255480 3.356465D-04 MUNgauss RevisionA2.0 retrievium 15-Dec-2020 DUDE Cc1ccc(cc1)NC(=O)CSC2=NN[C@H](N2c3ccc(cc3)Cl)Cc4cc(=O)[nH]c(=O)[nH]4 C39363051 RHF 6-31G(d) (6D,10F) C1 484.108438 |X|Y|Z| 146.835463 84.847630 24.951851 67.741969 28 6 7 16 21 6 1 |36.858105| |12.607741|36.858105| |7.534054|13.733005|36.858105| |4.992133|7.839347|13.743031|36.858105| |4.408555|6.778529|7.953450|13.721777|36.858105| |5.009822|7.891712|6.945611|7.956293|13.702442|36.858105| |7.536303|13.711719|8.032607|6.881719|7.910943|13.793313|36.858105| |3.323298|4.512439|5.122104|7.702465|13.478260|7.967773|5.188906|53.358707| |2.837413|3.648445|4.304967|6.256198|7.617579|5.153946|3.891474|19.109400|36.858105| |2.829590|3.582936|4.467745|6.530174|6.478795|4.429406|3.593108|11.428580|15.923823|73.516695| |2.354795|2.894505|3.229214|4.201928|5.040870|4.018978|3.143823|10.819248|12.520691|14.209018|36.858105| |2.025834|2.403568|2.712396|3.376806|3.646444|2.995041|2.503875|6.531732|6.990845|11.902196|10.516137|388.023441| |1.770026|2.057788|2.241620|2.677633|2.947026|2.571695|2.179001|5.098241|4.673220|7.537781|7.080225|77.157198|36.858105| |1.757244|2.041507|2.179634|2.579493|2.919642|2.620868|2.204272|5.072630|4.352141|6.681663|6.663549|50.275783|15.176928|53.358707| |1.559220|1.778806|1.879093|2.168616|2.408993|2.214895|1.908855|3.992093|3.298735|5.269319|4.472696|35.025764|8.878426|18.363657|53.358707| |1.469226|1.662737|1.773657|2.035448|2.202203|2.005056|1.753822|3.576286|3.016416|5.029094|3.906049|34.459974|8.437307|11.239595|17.809537|36.858105| 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|1.399097|1.571607|1.671693|1.899937|2.038377|1.868567|1.650585|3.252920|2.709411|4.577120|3.373782|28.932212|5.941338|8.021034|10.277621|12.349307|0.244072|10.560032|5.376682|4.626332|3.536273|3.152358|3.352195|4.232100|19.832742|36.858105| |1.296923|1.443671|1.515805|1.698859|1.827800|1.708819|1.522988|2.869223|2.316306|3.888778|2.808588|22.425480|4.276081|6.256198|8.323336|7.492432|0.190025|6.807788|3.950067|3.493292|2.873663|2.655167|2.833755|3.419398|17.417832|12.667767|36.858105| |1.298903|1.443618|1.502433|1.676048|1.817841|1.720164|1.533830|2.841614|2.250074|3.735036|2.706911|20.539664|3.765829|5.775817|7.224407|5.456211|0.136044|5.482070|3.225062|2.882038|2.427974|2.270455|2.422691|2.871004|15.246735|7.594798|14.263024|36.858105| |1.199967|1.321402|1.363528|1.502857|1.624588|1.557764|1.403908|2.497996|1.943378|3.237949|2.279149|16.924561|2.967931|4.508005|5.481746|4.034414|0.107936|4.277419|2.662584|2.419944|2.107722|2.003989|2.132118|2.455266|13.796036|4.953710|7.846008|13.034306|36.858105| |1.183025|1.297977|1.329876|1.456943|1.578917|1.529307|1.383834|2.408621|1.847741|3.068667|2.139346|15.492266|2.638869|4.027868|4.686057|3.329189|0.088470|3.690932|2.324954|2.129327|1.877007|1.793885|1.903626|2.166983|12.513505|3.915538|5.384366|8.063045|15.958786|73.516695| |1.127366|1.235583|1.276770|1.401365|1.502842|1.439449|1.305268|2.295280|1.790443|3.011922|2.079765|15.697379|2.733857|4.045314|4.983480|3.829801|0.108961|4.066208|2.624739|2.406158|2.129562|2.041169|2.166472|2.457927|14.161604|4.531912|7.041293|7.963959|13.704406|15.076251|53.358707| |1.073136|1.170236|1.204130|1.313401|1.405576|1.354732|1.235596|2.128786|1.646980|2.775825|1.889544|14.106224|2.402382|3.540032|4.250353|3.210900|0.091927|3.527672|2.323250|2.149811|1.934136|1.868574|1.976661|2.207114|13.167978|3.662598|5.143265|5.774545|9.319269|13.818807|25.969985|0.500000| |1.122841|1.231713|1.280866|1.409671|1.502574|1.427318|1.294117|2.299527|1.814927|3.078134|2.113121|16.402912|2.890214|4.164005|5.244910|4.318412|0.130073|4.493920|2.959054|2.719106|2.406339|2.303311|2.440041|2.765806|15.840184|5.076891|7.825723|6.743694|7.707889|9.592389|18.957465|0.262567|36.858105| |1.059901|1.156805|1.202054|1.315693|1.393884|1.326707|1.210533|2.115381|1.664759|2.843130|1.912194|14.857140|2.555696|3.620210|4.445551|3.655236|0.113378|3.979603|2.729872|2.551049|2.319047|2.246376|2.362559|2.607398|15.743516|4.060728|5.410472|4.741446|5.354580|7.514965|11.471406|0.214292|15.965148|73.516695| |1.202117|1.328079|1.391813|1.546569|1.649680|1.549228|1.393923|2.555431|2.050380|3.479710|2.431484|19.458185|3.571066|5.072360|6.650141|6.053866|0.183278|5.834519|3.708219|3.349859|2.856444|2.681367|2.849278|3.335403|17.841015|7.800988|13.826113|8.099049|6.880818|8.550781|11.288521|0.165604|13.855579|15.032104|53.358707| |1.190256|1.313921|1.383387|1.537690|1.628802|1.521210|1.371655|2.518097|2.036583|3.490624|2.402163|19.701787|3.589347|4.906054|6.324366|6.174281|0.204066|6.145242|4.093853|3.750413|3.209848|2.999635|3.160321|3.668992|19.755351|7.343294|9.185306|5.852926|5.061992|6.835361|8.145770|0.132440|9.496332|13.918538|26.034420|0.500000| |17.527550|8.833567|6.207570|4.414376|3.960164|4.454940|6.285210|4.185344|2.659298|4.722271|2.234260|13.773714|1.702201|2.303749|2.051114|1.424368|0.037158|2.078072|1.467583|1.418905|1.350527|1.328136|1.367222|1.438224|9.931634|1.368883|1.272708|1.279913|1.184453|2.082798|1.511127|0.029388|1.102310|1.848339|1.603241|0.032328|0.500000| |17.563397|8.833278|5.651735|4.188085|3.944275|4.689548|7.044160|4.179039|2.612034|4.555790|2.217058|13.540318|1.689736|2.301990|2.056438|1.416889|0.037174|2.060002|1.462655|1.401927|1.340652|1.333961|1.385528|1.453271|10.008889|1.346083|1.255800|1.260709|1.170782|2.057164|1.499420|0.029204|1.095254|1.841059|1.589297|0.032078|0.302151|0.500000| |17.570475|8.837836|7.095778|4.697113|3.948373|4.192557|5.625879|4.165101|2.695552|4.892497|2.238779|13.989612|1.710802|2.290874|2.041350|1.424652|0.037373|2.096891|1.502029|1.456059|1.399773|1.386492|1.425577|1.485112|10.447245|1.355353|1.253677|1.248832|1.154152|2.016697|1.482856|0.028816|1.089724|1.834503|1.588708|0.032228|0.302156|0.301851|0.500000| |6.985914|8.930947|17.699622|8.990837|5.668864|4.988340|5.682492|5.653553|3.745189|7.218577|2.885984|17.994715|2.092754|2.741043|2.388081|1.677457|0.043545|2.530090|1.811760|1.764483|1.683040|1.648456|1.686056|1.768055|12.246925|1.588678|1.440479|1.421877|1.293619|2.239880|1.656701|0.031933|1.225164|2.051832|1.810043|0.036854|0.165963|0.143607|0.213638|0.500000| |4.085719|5.616940|8.925036|17.825297|8.911071|5.655461|4.965040|9.499038|6.827353|14.988718|4.423629|26.564113|2.841585|3.628006|3.037641|2.126928|0.054280|3.315155|2.351059|2.265109|2.114349|2.049102|2.110594|2.260608|14.756411|1.982839|1.751403|1.711073|1.524669|2.610458|1.941224|0.037016|1.444322|2.397808|2.171005|0.044296|0.103211|0.096813|0.111888|0.217494|0.500000| |4.092244|5.632272|4.987088|5.647530|8.894062|17.684830|8.951757|10.009214|4.830062|7.084815|4.073527|21.088057|2.632277|3.747074|3.167897|2.068911|0.052830|3.003796|2.038601|1.870765|1.722067|1.707833|1.831444|2.012552|12.256913|1.922876|1.772850|1.799540|1.633340|2.863135|2.043920|0.039274|1.480025|2.437847|2.180187|0.043440|0.104163|0.111462|0.096666|0.108080|0.124081|0.500000| |6.972908|8.904377|5.678542|4.955390|5.645526|8.976503|17.700032|5.745656|3.282150|5.369805|2.780330|15.970875|2.004491|2.790461|2.449255|1.648409|0.042783|2.383214|1.656794|1.558154|1.464347|1.454777|1.533366|1.641623|10.704471|1.557229|1.452181|1.471156|1.357751|2.392844|1.718919|0.033344|1.246624|2.076638|1.815236|0.036356|0.169122|0.209866|0.142381|0.124401|0.107708|0.217712|0.500000| |3.086169|4.062948|4.294894|5.741425|9.336203|7.669990|4.932057|26.057781|9.493870|10.882899|7.818041|32.176498|3.805767|5.414680|4.238517|2.706528|0.067336|4.054008|2.676028|2.392582|2.143069|2.107632|2.291489|2.603103|14.640658|2.450277|2.186047|2.188860|1.927456|3.319208|2.394649|0.045329|1.749539|2.849308|2.637011|0.052626|0.079918|0.081240|0.078074|0.098270|0.142969|0.235651|0.117076|0.500000| |2.293759|2.800824|3.051122|3.866550|4.726657|3.957681|3.094172|9.740870|8.839659|10.916946|17.609024|56.441428|6.751555|9.486803|6.436657|3.926463|0.095055|6.230783|3.971237|3.292755|2.837536|2.808325|3.190256|3.879151|18.495917|3.262830|2.775123|2.674594|2.278676|3.803137|2.850006|0.052997|2.129462|3.438447|3.312174|0.066781|0.059895|0.060898|0.060528|0.075504|0.109740|0.114942|0.077087|0.216974|0.500000| |2.293624|2.797454|3.049543|3.863228|4.709424|3.940665|3.086018|9.642758|8.866357|11.035389|17.607546|56.387539|6.661985|9.536928|6.317363|3.947773|0.091750|6.141194|3.663868|3.168136|2.665498|2.530282|2.757608|3.323994|16.763322|3.547472|2.982960|2.949297|2.457286|4.131767|2.989346|0.055257|2.196342|3.493110|3.434046|0.068085|0.061305|0.060133|0.059932|0.075512|0.109760|0.114203|0.076862|0.212124|0.303152|0.500000| |1.519560|1.725620|1.805090|2.064902|2.304542|2.152461|1.862316|3.775929|3.037920|4.831865|4.005757|29.561500|6.506607|13.121176|25.946816|9.185035|0.197529|8.342825|4.412708|3.489519|2.858439|2.760424|3.148200|4.053428|17.810486|7.333154|6.897177|6.590071|4.827033|7.293415|5.666962|0.097288|4.179152|6.104477|7.048607|0.128564|0.041001|0.041016|0.040427|0.046742|0.058453|0.063393|0.049140|0.082800|0.116254|0.120588|0.500000| |1.468226|1.648786|1.816236|2.079606|2.120424|1.869471|1.672540|3.321006|2.929264|5.423771|3.375929|35.030637|5.242366|5.463461|5.356017|5.195580|0.135515|9.877891|8.957194|17.736238|8.905460|5.662201|4.951958|5.656198|31.581547|4.901902|3.610303|2.985010|2.477632|3.877219|3.316914|0.060281|2.732306|4.512333|4.607446|0.104060|0.039587|0.038723|0.040332|0.049099|0.063017|0.051442|0.043005|0.065583|0.087462|0.088627|0.094738|0.500000| |1.354384|1.498214|1.648505|1.848114|1.844958|1.643127|1.499444|2.795649|2.394393|4.514679|2.604265|24.413800|3.429166|3.875980|3.865906|3.423147|0.097708|5.677226|5.638719|8.894811|17.752801|8.930700|5.638128|4.952127|53.843087|3.148152|2.612626|2.235979|1.962124|3.127889|2.703337|0.050457|2.232610|3.855137|3.551954|0.081043|0.036329|0.035870|0.037674|0.045233|0.056023|0.044854|0.038725|0.054871|0.069896|0.067044|0.069938|0.213923|0.500000| |1.405634|1.565380|1.687663|1.895920|1.959692|1.778263|1.603980|3.013239|2.502354|4.447385|2.815828|24.006519|3.671876|4.444148|4.589948|3.667629|0.113130|5.645562|5.635588|4.953151|5.639872|8.918992|17.752058|8.908540|53.855569|2.924596|2.559570|2.228247|1.996923|3.197125|2.776060|0.052214|2.280462|3.968425|3.538276|0.079225|0.037078|0.037902|0.038844|0.045362|0.055853|0.049528|0.041777|0.060890|0.082955|0.070465|0.080251|0.107553|0.124215|0.500000| |1.533568|1.738755|1.868184|2.147243|2.298254|2.074546|1.820342|3.700649|3.130321|5.304215|3.872724|33.794866|6.234881|7.511977|8.014197|6.171051|0.188654|9.675028|8.911434|5.650850|4.949062|5.662222|8.930565|17.713755|31.611694|4.158028|3.468575|2.962397|2.545699|4.007008|3.450202|0.063284|2.818327|4.692852|4.571572|0.100171|0.040547|0.041299|0.041764|0.049247|0.062746|0.058819|0.047277|0.076578|0.118078|0.096845|0.126312|0.124413|0.107505|0.214645|0.500000| 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