Version2.0 2020-07-31T10:43:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)c1ccc(cc1)n2ccnc2SCC(=O)NNC(=O)c3ccccn3 C07282396 RHF 6-31G(d) (6D,7F) CC(C)c1ccc(cc1)n2ccnc2SCC(=O)NNC(=O)c3ccccn3 C01[X(C20H21N5O2S1)] 141 C1 466 O=C(CSc1nccn1c1ccc(cc1)C(C)C)NNC(=O)c1ccccn1 O=C(CSc1nccn1c1ccc(cc1)C(C)C)NNC(=O)c1ccccn1 CC(C)c1ccc(cc1)n2ccnc2SCC(=O)NNC(=O)c3ccccn3 InChIKey=UMSFVYFKXYGPRC-UHFFFAOYSA-N InChI=1S/C20H21N5O2S/c1-14(2)15-6-8-16(9-7-15)25-12-11-22-20(25)28-13-18(26)23-24-19(27)17-5-3-4-10-21-17/h3-12,14H,13H2,1-2H3,(H,23,26)(H,24,27) InChI=1/C20H21N5O2S/c1-14(2)15-6-8-16(9-7-15)25-12-11-22-20(25)28-13-18(26)23-24-19(27)17-5-3-4-10-21-17/h3-12,14H,13H2,1-2H3,(H,23,26)(H,24,27)/f/h23-24H CC(C)c1ccc(cc1)n2ccnc2SCC(=O)NNC(=O)c3ccccn3 C01[X(C20H21N5O2S1)] 141 C01 466 O=C(CSc1nccn1c1ccc(cc1)C(C)C)NNC(=O)c1ccccn1 O=C(CS[C]1[N][CH]=C[N]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)NNC(=O)[C]1[CH][CH][CH][CH][N]1 CC(C)[C]1[CH][CH][C]([CH][CH]1)N2C=C[N][C]2SCC(=O)NNC(=O)[C]3[CH][CH][CH][CH][N]3 InChIKey=UMSFVYFKXYGPRC-UHFFFAOYSA-N InChI=1S/C20H21N5O2S/c1-14(2)15-6-8-16(9-7-15)25-12-11-22-20(25)28-13-18(26)23-24-19(27)17-5-3-4-10-21-17/h3-12,14H,13H2,1-2H3,(H,23,26)(H,24,27) InChI=1/C20H21N5O2S/c1-14(2)15-6-8-16(9-7-15)25-12-11-22-20(25)28-13-18(26)23-24-19(27)17-5-3-4-10-21-17/h3-12,14H,13H2,1-2H3,(H,23,26)(H,24,27)/f/h23-24H 2497.5636138243 -1589.0792239 1-A 21142.0318 104 362 466 |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| -91.95184 -20.54064 -20.53749 -15.62109 -15.62107 -15.61527 -15.58587 -15.53698 -11.35962 -11.35681 -11.31586 -11.28928 -11.28520 -11.28089 -11.26711 -11.26586 -11.25552 -11.25162 -11.25072 -11.24553 -11.24326 -11.24262 -11.23883 -11.23678 -11.23640 -11.23557 -11.21712 -11.21522 -8.96155 -6.64439 -6.64294 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7.2968 7.2972 7.3669 7.4072 7.4383 7.4868 7.5963 7.6397 7.8889 9.4600 9.6540 0.9253 0.1449 1.1291 0.4425 1.4178 0.9527 1.0475 2.3939 0.9587 3.5276 1.1458 12.1552 0.4395 3.5190 11.7101 1.1730 1.1370 3.3759 1.8146 0.5460 0.4154 0.6580 0.6673 7.5203 23.9369 3.9267 17.0328 2.0926 2.1290 0.4706 11.1202 13.6395 2.9483 14.4420 20.0299 4.7474 1.2187 105.8625 35.1062 122.0867 2.1380 0.0910 10.6096 0.7320 23.5410 29.8397 15.3972 31.6116 2.0651 9.4879 23.9529 37.8926 3.6183 5.0681 0.8121 40.7582 0.4168 2.6541 23.1271 2.3852 0.6140 14.5752 1.2962 0.1300 10.2087 21.7256 0.1032 11.5800 0.0470 0.1526 4.0455 0.6193 8.7035 20.0393 41.5564 3.2631 3.2437 15.4937 6.1235 0.3432 132.2444 33.9671 191.8853 2.0915 0.3195 1.4637 2.8842 21.5536 2.0191 94.4005 2.7754 3.2250 58.1515 42.6369 16.4609 1.6426 24.2758 6.4335 2.4327 105.8110 25.5260 14.6560 10.7101 35.2600 0.0349 1.8875 103.0520 8.1254 109.7081 8.7957 295.2966 139.5945 14.1332 141.3178 0.6791 34.4186 6.2087 3.1545 300.6925 148.4655 31.8581 28.2725 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26.33 31.49 48.18 63.97 71.70 90.70 111.76 116.64 130.35 146.76 162.45 246.52 268.17 294.28 306.19 329.72 355.39 363.84 397.80 413.50 450.90 493.27 519.76 537.69 585.22 638.55 662.86 667.23 673.81 716.66 730.70 740.99 770.63 786.57 807.80 905.68 934.96 943.71 957.46 977.74 979.21 1024.69 1112.40 1118.10 1119.96 1174.55 1190.32 1197.47 1212.25 1216.86 1275.47 1325.17 1365.00 1376.93 1388.09 1418.11 1443.09 1449.24 1458.99 1474.44 1485.83 1500.97 1535.84 1555.72 1567.58 1582.75 1587.21 1594.68 1615.28 1646.97 1648.39 1671.74 1696.07 1723.63 1731.47 1742.34 1761.22 1762.34 1770.71 1795.46 1798.96 1803.35 1872.85 1877.81 1883.55 1899.15 1933.66 2007.90 2063.27 2069.53 2082.60 2085.19 2088.46 2128.75 2162.51 2164.54 2236.97 2255.74 2260.65 2283.11 2303.66 2310.17 2347.96 2356.57 2369.57 2371.01 2373.22 2378.00 2403.82 2447.68 2475.48 2491.67 2549.82 2570.47 2596.95 2620.71 2833.14 2891.26 4605.32 4609.88 4615.61 4691.48 4698.42 4703.43 4707.45 4714.40 4778.76 4838.14 4850.83 4852.51 4866.27 4873.57 4883.05 4893.88 4936.52 4956.27 5003.83 5549.67 5605.37 0.419118 0.443884 0.444829 0.357569 -1588.660106 -1588.635339 -1588.634395 -1588.721655 2.926715D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE CC(C)c1ccc(cc1)n2ccnc2SCC(=O)NNC(=O)c3ccccn3 C07282396 RHF 6-31G(d) (6D,10F) C1 395.141597 |X|Y|Z| 56.311861 25.223723 131.661558 57.185952 23 6 7 16 17 5 1 |36.858105| |12.411635|36.858105| |7.521516|12.411613|36.858105| |7.521309|12.516151|7.524615|36.858105| |5.309154|7.532787|5.315720|13.713636|36.858105| |4.002769|4.996882|4.010592|7.875458|13.748972|36.858105| |3.736311|4.412145|3.740615|6.814186|7.952910|13.775994|36.858105| |4.307889|4.987308|4.307090|7.877244|6.900169|7.951350|13.739609|36.858105| |6.068390|7.486298|6.068337|13.673875|7.991085|6.896232|7.949462|13.782881|36.858105| |2.941154|3.317265|2.941009|4.513461|5.150048|7.837170|13.367013|7.811723|5.145533|53.358707| |2.648593|2.869399|2.519869|3.701355|4.221377|5.909220|7.616975|5.472185|4.053229|18.746938|36.858105| |2.252906|2.430087|2.203535|3.011886|3.348868|4.385646|5.350358|4.258220|3.291973|11.914597|14.173719|36.858105| |2.205052|2.423148|2.256730|3.001616|3.286466|4.256870|5.323318|4.348789|3.330290|11.782996|8.537340|13.864435|53.358707| |2.530308|2.853154|2.652593|3.678542|4.042329|5.485127|7.611964|5.842452|4.182977|19.120957|8.716617|8.981619|20.091014|36.858105| |2.499200|2.893808|2.840347|3.640942|3.824815|4.720518|5.986769|5.389468|4.161718|9.501160|4.904481|4.946143|9.491155|10.795533|388.023441| |2.021888|2.270085|2.250804|2.706394|2.833981|3.358042|3.949517|3.641575|3.001526|6.479306|3.978190|4.508498|9.080599|7.099210|74.824139|36.858105| |1.888557|2.124199|2.167461|2.456883|2.525087|2.858394|3.225620|3.096529|2.687799|4.881463|3.057632|3.322283|5.937859|4.681835|49.712825|12.585134|36.858105| 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|1.408400|1.530938|1.603895|1.662858|1.656695|1.763042|1.904745|1.916739|1.783419|2.726171|1.829311|1.941512|3.068397|2.300537|19.673510|3.348681|4.406939|8.097704|7.040733|10.747048|12.662689|14.295608|36.858105| |1.350683|1.452640|1.524959|1.565505|1.544270|1.630710|1.766071|1.800413|1.686844|2.511951|1.698520|1.793024|2.790470|2.087874|17.459038|2.873565|3.555352|6.558928|5.365571|7.059110|7.656566|12.021696|13.769619|36.858105| |1.265169|1.355952|1.430442|1.444007|1.421651|1.485928|1.591044|1.624198|1.542006|2.238776|1.521436|1.592346|2.441031|1.830801|15.103325|2.408507|2.899931|5.411499|4.294452|5.420491|5.079621|8.067577|8.033289|13.760396|36.858105| |1.236847|1.332283|1.409380|1.412231|1.397845|1.455762|1.541273|1.561836|1.491799|2.158257|1.465645|1.528558|2.336685|1.757927|14.526231|2.297877|2.780765|5.228549|4.141532|5.269269|4.531725|6.838069|7.057161|7.996070|13.779285|36.858105| |1.286231|1.397943|1.476829|1.490050|1.487086|1.556474|1.641716|1.646989|1.566536|2.306411|1.558171|1.629761|2.513772|1.894855|15.869901|2.547208|3.174047|5.982897|4.845143|6.475838|5.242412|7.317427|8.405464|7.027313|8.008281|13.739430|36.858105| |1.371065|1.498270|1.575217|1.616520|1.620670|1.715051|1.823988|1.819960|1.709644|2.589449|1.738150|1.833238|2.875309|2.165366|18.480671|3.076056|4.024540|7.521655|6.423260|9.648599|7.873564|9.633457|14.403788|7.990637|6.891516|8.016151|14.460198|53.358707| |17.548404|8.736035|6.792580|6.717662|4.666428|3.752026|3.717673|4.538121|6.493010|4.023754|2.653016|2.269003|3.037704|2.562141|18.086777|2.059045|1.924074|3.588729|2.301130|2.143344|1.551598|2.834948|1.444194|1.392868|1.302049|1.265248|1.309348|1.900483|0.500000| |17.543638|8.788104|6.886747|5.486742|4.275216|3.335015|3.103142|3.480799|4.585425|3.442681|2.307614|2.000374|2.674687|2.223949|15.787569|1.834417|1.735364|3.237287|2.101439|1.971141|1.417489|2.561268|1.332138|1.281704|1.208676|1.185557|1.229844|1.772853|0.301894|0.500000| |17.558180|8.754360|5.471170|6.895366|5.407080|4.144212|3.804621|4.229380|5.580397|4.104998|2.784574|2.336400|3.048505|2.543936|17.306543|1.982608|1.829621|3.361503|2.207562|2.042096|1.461499|2.657604|1.356458|1.299851|1.215847|1.187913|1.236079|1.795936|0.301631|0.301121|0.500000| |8.951621|17.535192|8.950392|9.019410|7.471499|4.842155|4.015624|4.204874|5.605549|4.222513|2.734076|2.327924|3.139393|2.680982|19.171037|2.150518|2.017667|3.770788|2.411946|2.231831|1.573414|2.813241|1.464417|1.384701|1.297499|1.282574|1.350422|1.965135|0.173709|0.215635|0.213346|0.500000| |6.793352|8.736744|17.549743|6.720188|4.671064|3.758695|3.722025|4.537054|6.492878|4.023471|2.518574|2.216495|3.113848|2.695094|20.797924|2.314658|2.237433|4.337165|2.625037|2.467145|1.780999|3.209313|1.668579|1.596529|1.493898|1.461655|1.522903|2.212297|0.200451|0.168886|0.139031|0.173706|0.500000| |5.471808|8.756214|17.563116|6.902456|5.420171|4.159985|3.813409|4.229539|5.582781|4.105518|2.544919|2.245273|3.178317|2.768601|21.729406|2.398989|2.334659|4.545796|2.736235|2.561984|1.813146|3.214051|1.698867|1.600873|1.500301|1.487094|1.570612|2.286766|0.139047|0.140756|0.122449|0.213295|0.301767|0.500000| |6.886259|8.788625|17.542665|5.488171|4.278969|3.339720|3.105656|3.480287|4.585200|3.442576|2.220257|1.965277|2.724579|2.306401|17.432237|2.001941|1.946476|3.734190|2.330575|2.204946|1.579612|2.817457|1.495589|1.429227|1.351756|1.336459|1.394979|2.008316|0.168841|0.207046|0.140754|0.215656|0.301826|0.301058|0.500000| |5.002921|7.001556|5.012189|8.916426|17.710565|8.957487|5.663177|4.965644|5.663604|5.691967|3.625438|2.968963|3.944204|3.435072|23.350147|2.542441|2.303951|4.208501|2.734930|2.468716|1.705918|3.044700|1.559214|1.453049|1.347163|1.333245|1.420158|2.094053|0.116789|0.117813|0.143717|0.231394|0.116949|0.144217|0.117984|0.500000| |3.377987|4.078766|3.387713|5.616061|8.892436|17.725024|8.944424|5.656028|4.964716|9.814951|6.033855|4.581844|5.923421|5.333155|31.488145|3.314225|2.804914|4.908317|3.295301|2.863392|1.942145|3.488466|1.727122|1.588557|1.449356|1.426913|1.533241|2.301469|0.087434|0.080894|0.098242|0.115044|0.087660|0.098788|0.081073|0.215635|0.500000| |3.715439|4.068857|3.711834|5.616615|4.967243|5.657854|8.932844|17.731823|8.908771|9.774894|5.285450|4.337783|6.167621|5.955238|39.380537|3.843917|3.239736|5.856050|3.622066|3.182585|2.292199|4.335924|2.008554|1.900238|1.700885|1.618037|1.695740|2.559450|0.112489|0.085816|0.100961|0.096417|0.112351|0.100832|0.085755|0.107759|0.124467|0.500000| |6.305567|6.920956|6.298116|8.884355|5.661009|4.964636|5.665989|8.988488|17.722143|5.691164|3.441512|2.901010|4.020662|3.594382|26.194748|2.768791|2.536755|4.781961|2.922291|2.672819|1.934823|3.571806|1.762279|1.685020|1.546192|1.489125|1.550607|2.289396|0.213452|0.134087|0.151390|0.139974|0.213062|0.151228|0.133980|0.124129|0.107734|0.216554|0.500000| |2.776918|2.943264|2.518204|3.764938|4.324705|5.845559|6.841814|5.146913|4.016078|12.103080|17.834228|8.607017|7.895857|5.951659|28.059543|3.260769|2.621732|4.393881|3.160139|2.726177|1.896499|3.527291|1.663473|1.556851|1.407314|1.358774|1.437280|2.161349|0.076693|0.066940|0.083144|0.078450|0.069360|0.069581|0.062041|0.104448|0.166092|0.134188|0.094813|0.500000| |2.036601|2.163542|1.970528|2.608700|2.873435|3.602719|4.162845|3.480230|2.810580|8.039758|8.750779|17.806213|12.148396|6.077839|28.168070|3.875636|2.966637|4.682341|3.720712|3.119407|2.148914|4.047252|1.839175|1.707731|1.522366|1.460892|1.552064|2.365098|0.056940|0.050777|0.058928|0.058008|0.054994|0.055535|0.049426|0.072427|0.105670|0.098982|0.070179|0.193430|0.500000| |1.955381|2.154017|2.125727|2.553715|2.632224|3.095454|3.714212|3.521123|2.881277|6.200877|3.970643|4.650173|9.344276|6.631702|56.373721|17.598445|8.945124|11.209420|9.376241|6.570728|4.447795|8.895483|3.311535|2.917868|2.420036|2.263070|2.460279|4.015650|0.055856|0.049280|0.053482|0.056332|0.061293|0.061954|0.052767|0.065437|0.084075|0.107124|0.074944|0.090484|0.113228|0.500000| |1.925663|2.158431|2.114380|2.562147|2.751600|3.300536|3.753090|3.323954|2.768349|6.316306|4.061632|4.798993|9.775888|6.819023|56.395115|17.631741|8.860629|10.743658|9.988985|6.550924|3.975373|7.175572|3.072184|2.630448|2.239027|2.164952|2.415378|3.938220|0.053919|0.048708|0.052931|0.057597|0.059565|0.062605|0.052606|0.069606|0.093748|0.094895|0.070263|0.092122|0.116623|0.303354|0.500000| |1.603594|1.763209|1.773331|2.005193|2.079472|2.348436|2.600151|2.465618|2.161396|4.037561|2.720056|3.098842|5.366578|3.756957|31.639601|7.577163|9.323593|10.905555|26.035026|13.012726|6.884097|11.883977|4.570407|3.653142|2.943580|2.805784|3.203471|5.590681|0.045270|0.041289|0.043710|0.047049|0.050494|0.052232|0.044997|0.053637|0.065568|0.071743|0.057020|0.065563|0.080982|0.204035|0.212896|0.500000| |1.519897|1.684949|1.748049|1.860187|1.901730|2.061630|2.203642|2.142792|1.966845|3.199734|2.120546|2.273242|3.694199|2.777449|24.596189|4.479756|6.650194|11.410077|12.830609|26.077659|9.346252|10.872955|7.504624|4.868030|3.962709|4.084915|5.372648|11.296380|0.042740|0.039687|0.040833|0.045206|0.049704|0.052263|0.044866|0.049860|0.057059|0.061136|0.052670|0.052780|0.059185|0.112440|0.118771|0.192626|0.500000| |1.369309|1.464081|1.530659|1.583402|1.554987|1.646727|1.801067|1.848507|1.722066|2.574157|1.745927|1.848838|2.876580|2.142197|17.746619|2.926391|3.528307|6.406977|5.222367|6.472673|7.135044|13.483243|8.949237|17.776448|8.829575|5.649138|5.038477|7.772422|0.039427|0.035998|0.036658|0.038588|0.044747|0.044347|0.039765|0.040440|0.044381|0.054778|0.047977|0.044410|0.048987|0.084758|0.073628|0.101260|0.118418|0.500000| |1.219711|1.298026|1.369230|1.375388|1.347781|1.402762|1.502185|1.542187|1.470538|2.106973|1.439339|1.501663|2.280951|1.707910|13.900759|2.183641|2.560491|4.759049|3.725962|4.506610|4.119034|6.941510|5.677304|8.900383|17.723039|8.899183|5.665016|6.753900|0.034965|0.032449|0.032567|0.034460|0.039826|0.039658|0.036078|0.035497|0.037923|0.044974|0.041187|0.037171|0.040015|0.061520|0.056468|0.072049|0.090515|0.211347|0.500000| 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