Version2.4 2021-05-26T06:37:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 10-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)c2nnc(n2CC(=O)NNC(=O)c3csc(n3)N4CCOCC4)[S-] C21967639 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)c2nnc(n2CC(=O)NNC(=O)c3csc(n3)N4CCOCC4)[S-] C01[X(C19H20N7O4S2)] 150 C1 528 COc1ccc(cc1)c1nnc(n1CC(=O)NNC(=O)c1csc(n1)N1CCOCC1)[S-] COc1ccc(cc1)c1nnc(n1CC(=O)NNC(=O)c1csc(n1)N1CCOCC1)[S-] COc1ccc(cc1)c2nnc([S-])n2CC(=O)NNC(=O)c3csc(n3)N4CCOCC4 InChIKey=QZCSGZPAXCKDRF-UHFFFAOYSA-M InChI=1S/C19H21N7O4S2/c1-29-13-4-2-12(3-5-13)16-22-24-18(31)26(16)10-15(27)21-23-17(28)14-11-32-19(20-14)25-6-8-30-9-7-25/h2-5,11H,6-10H2,1H3,(H,21,27)(H,23,28)(H,24,31)/p-1 InChI=1/C19H21N7O4S2/c1-29-13-4-2-12(3-5-13)16-22-24-18(31)26(16)10-15(27)21-23-17(28)14-11-32-19(20-14)25-6-8-30-9-7-25/h2-5,11H,6-10H2,1H3,(H,21,27)(H,23,28)(H,24,31)/p-1/fC19H20N7O4S2/h21,23H/q-1 COc1ccc(cc1)c2nnc(n2CC(=O)NNC(=O)c3csc(n3)N4CCOCC4)[S-] C01[X(C19H20N7O4S2)] 150 C01 528 COc1ccc(cc1)c1nnc(n1CC(=O)NNC(=O)c1csc(n1)N1CCOCC1)[S-] CO[C]1[CH][CH][C]([CH][CH]1)[C]1[N][N][C](S)N1CC(=O)NNC(=O)c1csc(n1)N1CCOCC1 CO[C]1[CH][CH][C]([CH][CH]1)[C]2[N][N][C](S)N2CC(=O)NNC(=O)c3csc(n3)N4CCOCC4 InChIKey=QZCSGZPAXCKDRF-UHFFFAOYSA-N InChI=1S/C19H21N7O4S2/c1-29-13-4-2-12(3-5-13)16-22-24-18(31)26(16)10-15(27)21-23-17(28)14-11-32-19(20-14)25-6-8-30-9-7-25/h2-5,11H,6-10H2,1H3,(H,21,27)(H,23,28)(H,24,31) InChI=1/C19H21N7O4S2/c1-29-13-4-2-12(3-5-13)16-22-24-18(31)26(16)10-15(27)21-23-17(28)14-11-32-19(20-14)25-6-8-30-9-7-25/h2-5,11H,6-10H2,1H3,(H,21,27)(H,23,28)(H,24,31)/f/h21,23,31H 3381.0453103911 -2206.762385 1-A 23756.5327 124 404 528 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.92586 -91.71717 -20.52220 -20.51355 -20.44469 -20.43465 -15.54470 -15.52666 -15.50773 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 31.97207 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 1.00783 12264.2317 35337.8850 40034.0118 0.99993 -0.00342 -0.01102 0.00342 0.99999 0.00055 0.01102 -0.00058 0.99994 1 0.00706 0.00245 0.00216 0.14715 0.05107 0.04508 12.42 20.37 26.20 46.92 52.07 65.65 81.17 86.60 99.51 111.82 132.16 140.86 159.36 182.73 232.97 249.16 272.38 312.07 345.38 353.31 368.84 388.77 396.97 411.53 425.66 456.27 481.04 491.39 516.05 556.05 584.91 601.21 619.69 653.37 681.24 713.55 723.12 755.33 758.43 775.70 819.35 838.84 857.87 884.77 891.08 938.07 980.92 991.38 1007.00 1042.87 1109.80 1125.34 1130.57 1136.76 1144.40 1179.04 1209.98 1253.66 1261.99 1319.35 1334.07 1338.17 1340.34 1356.27 1368.99 1374.45 1440.96 1471.19 1474.50 1524.91 1551.70 1566.58 1581.42 1599.88 1613.57 1617.53 1666.58 1669.85 1710.52 1715.95 1732.29 1737.76 1760.76 1802.48 1831.93 1856.00 1863.08 1863.25 1888.14 1891.99 1916.89 1918.82 1957.56 1977.49 1984.29 2034.09 2049.34 2050.64 2097.37 2101.86 2113.11 2129.90 2148.29 2158.06 2171.33 2200.89 2210.86 2228.09 2253.81 2268.63 2287.65 2344.51 2348.99 2354.66 2357.20 2370.91 2372.79 2374.22 2393.96 2395.41 2437.84 2473.95 2489.31 2498.96 2529.79 2557.52 2564.74 2627.82 2785.95 2850.53 4572.77 4587.96 4595.28 4605.51 4607.59 4690.53 4718.02 4719.82 4726.20 4743.04 4758.50 4799.71 4808.65 4859.60 4882.59 4906.59 4920.23 5008.79 5234.31 5569.58 0.430233 0.457377 0.458321 0.366467 -2206.332152 -2206.305009 -2206.304064 -2206.395919 3.080832D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE COc1ccc(cc1)c2nnc(n2CC(=O)NNC(=O)c3csc(n3)N4CCOCC4)[S-] C21967639 RHF 6-31G(d) (6D,10F) C1 474.101821 |X|Y|Z| 129.865777 68.582546 46.771238 74.684257 27 6 7 8 16 18 7 1 1 |36.858105| |13.661411|73.516695| |8.027430|24.965850|36.858105| |5.262078|14.526649|13.672165|36.858105| |3.993621|9.404114|7.939910|13.859500|36.858105| |3.779442|8.146145|6.794876|7.873598|13.600476|36.858105| |4.518552|9.214210|7.930201|6.900161|7.989791|13.759733|36.858105| |6.745512|13.967049|13.791687|7.952304|6.896063|7.865620|13.673624|36.858105| |2.928153|6.012860|4.450203|5.085291|7.723046|12.879874|7.520504|5.006226|36.858105| |2.588398|5.328934|3.772673|4.484718|6.575126|7.861649|5.237351|3.968081|14.872300|53.358707| |2.215912|4.429996|3.015898|3.424076|4.538170|5.331871|4.093821|3.210991|8.859281|19.027158|53.358707| |2.215502|4.348481|2.960681|3.231849|4.167531|5.236541|4.271491|3.270730|8.709730|12.011148|19.991266|36.858105| |2.595140|5.115513|3.612693|3.868668|5.129813|7.430985|5.985686|4.186447|13.860913|11.957787|11.904715|13.738100|53.358707| |2.621640|5.010005|3.472424|3.505122|4.289386|5.964585|5.793458|4.187168|7.485069|7.260491|7.268875|7.563528|17.943206|36.858105| |2.548841|4.703785|3.182189|3.070663|3.564981|4.805752|5.254433|3.960834|5.487373|5.793251|5.838813|5.627080|10.448870|12.458508|36.858105| |2.820147|5.069323|3.411680|3.141434|3.503594|4.673007|5.717791|4.451220|4.765288|5.070139|4.867524|4.320134|7.788015|7.930523|15.823279|73.516695| |2.177009|4.002803|2.638158|2.591568|2.986324|3.804598|3.947205|3.143298|4.515559|5.226307|5.660561|5.524801|8.468886|7.878586|14.127749|15.075759|53.358707| |2.048610|3.698395|2.386666|2.308526|2.585507|3.188431|3.397049|2.828998|3.595645|4.323566|4.598205|4.127455|6.057138|5.149945|8.104963|12.540139|19.015057|53.358707| |1.924988|3.420223|2.163984|2.069720|2.265129|2.717374|2.935339|2.542057|2.953833|3.581145|3.763469|3.290513|4.815573|4.194618|6.025061|10.406507|10.965725|19.171730|36.858105| |1.869725|3.317289|2.086538|1.998092|2.176508|2.582924|2.776295|2.430944|2.789395|3.372743|3.550420|3.122423|4.576675|4.133817|5.567476|9.469235|9.363771|11.427128|15.925599|73.516695| |1.814086|3.184755|1.982048|1.882631|2.025017|2.377037|2.582386|2.304172|2.525362|3.126036|3.242602|2.721580|3.925605|3.245101|4.328062|7.984521|7.067345|10.871784|12.704965|14.416059|36.858105| |1.679200|2.922239|1.791535|1.697113|1.801566|2.074306|2.250227|2.055789|2.171477|2.709047|2.797468|2.315878|3.322571|2.741962|3.463308|6.444912|5.370809|7.142489|7.665719|11.966434|14.270355|36.858105| |1.576001|2.726703|1.651515|1.562638|1.641388|1.860159|2.012841|1.872551|1.925644|2.439519|2.498128|2.015546|2.864866|2.286314|2.788904|5.234461|4.197370|5.329775|4.791969|7.478954|7.566040|10.982765|388.023441| |1.698755|2.960686|1.813203|1.719432|1.822003|2.088877|2.261071|2.072828|2.180250|2.767981|2.831977|2.277181|3.233283|2.529564|3.156030|5.923941|4.827389|6.446305|5.282753|7.447934|8.666928|7.804248|77.062757|36.858105| |1.827041|3.210855|1.996920|1.898164|2.039134|2.385834|2.587577|2.315142|2.528395|3.171377|3.266401|2.679389|3.832341|3.033089|3.966611|7.384165|6.324682|9.412385|7.586440|9.436626|13.789874|8.253619|52.936723|14.910221|53.358707| |1.640191|2.859349|1.739069|1.653897|1.742976|1.973129|2.120766|1.965230|2.047907|2.638460|2.683480|2.112147|2.971533|2.264467|2.739454|5.121211|4.101321|5.172820|3.939942|5.787646|5.419357|5.029851|49.452301|13.911010|11.084976|53.358707| |1.554435|2.684153|1.609580|1.523253|1.583994|1.766717|1.904004|1.800901|1.805624|2.332399|2.351043|1.831881|2.585170|1.971098|2.329192|4.394720|3.392680|4.094751|3.165699|4.880406|4.137180|4.187157|43.847563|7.809115|7.188891|17.823879|36.858105| |1.451248|2.518881|1.503034|1.433943|1.488789|1.640901|1.745840|1.658785|1.679613|2.201285|2.220294|1.704859|2.376814|1.779512|2.054884|3.822974|2.983330|3.499679|2.624795|4.107033|3.230058|3.206114|30.218795|5.146374|5.440206|10.680633|12.530602|36.858105| |1.525131|2.657297|1.589243|1.518724|1.577904|1.737472|1.844786|1.751495|1.775776|2.340326|2.346021|1.782755|2.484124|1.832525|2.107475|3.920922|3.037309|3.526041|2.557222|3.967135|3.051089|2.903282|25.419779|4.588227|5.234546|9.278880|7.910473|13.650184|73.516695| |1.592397|2.803120|1.697806|1.633698|1.719100|1.913027|2.017600|1.882138|1.984399|2.624902|2.652142|2.019037|2.792486|2.040595|2.369345|4.356795|3.474500|4.093622|2.885287|4.372412|3.431200|3.120612|26.239473|5.178460|6.185033|10.670114|6.748523|8.217175|24.154177|36.858105| |1.742408|3.058401|1.872088|1.785941|1.890265|2.146208|2.299348|2.117444|2.231120|2.894806|2.923647|2.270537|3.189975|2.371790|2.856450|5.328130|4.233643|5.234112|3.689960|5.372751|4.614846|3.991792|33.388142|7.924341|9.406098|17.754665|7.796695|6.745316|14.034431|12.549382|36.858105| |1.887463|3.614716|2.375090|2.520553|3.045307|3.617056|3.219290|2.611259|4.917802|6.706937|9.467119|10.941886|9.397652|5.950216|5.035648|6.813113|7.859036|5.918954|3.540845|6.114683|2.865386|2.450199|14.895784|2.328654|3.737744|2.898480|1.836715|1.704467|3.120413|1.989215|2.236027|388.023441| |17.548882|16.449625|7.054541|4.770061|3.805418|3.736817|4.590711|6.761421|2.921814|3.455627|2.994259|2.239040|3.607972|2.757224|2.684091|5.345306|3.083506|2.890485|2.014808|3.513309|1.885447|1.751829|11.578563|1.738281|2.551925|2.260474|1.572838|1.455711|2.697159|1.582333|1.745754|13.690142|0.500000| |17.548209|16.449089|7.044367|4.764447|3.798581|3.728716|4.583637|6.749938|2.920726|3.520087|3.020840|2.219822|3.533743|2.614299|2.610172|5.212645|3.046340|2.905950|2.000834|3.415294|1.905891|1.757778|11.827307|1.809538|2.642742|2.392274|1.668125|1.556624|2.926800|1.716603|1.881883|13.458175|0.299389|0.500000| |17.622203|17.009933|5.875914|4.408974|3.412843|3.171738|3.617786|4.909486|2.545952|3.132532|2.716300|1.984006|3.100276|2.292289|2.228244|4.328111|2.637744|2.499460|1.739229|3.014997|1.651922|1.542950|10.379710|1.562065|2.265567|2.064190|1.449284|1.361799|2.539950|1.481525|1.604811|12.183221|0.299884|0.299925|0.500000| |4.870422|13.448808|8.945804|17.725695|8.910376|5.606314|4.966843|5.666881|4.137489|5.276400|4.160597|2.846712|4.449684|2.974481|2.628599|4.747014|3.094811|2.787237|1.855014|3.198382|1.702468|1.548859|10.219621|1.571095|2.338221|2.069220|1.410523|1.337249|2.516091|1.513959|1.636690|16.189993|0.119952|0.119863|0.120987|0.500000| |3.334765|7.599287|5.647561|8.959744|17.753393|8.930994|5.681271|4.966806|7.244023|9.952375|6.724165|4.269192|6.652340|3.934731|3.232015|5.492758|3.810776|3.298035|2.124015|3.639855|1.901604|1.697632|11.030185|1.717799|2.607289|2.245367|1.499749|1.419651|2.674111|1.641513|1.787549|22.054780|0.088372|0.088255|0.082083|0.214393|0.500000| |3.934951|7.464572|5.672466|4.970449|5.653953|8.896908|17.764473|8.991726|6.842937|6.542585|5.469717|4.423293|8.650680|6.798153|6.934168|14.733797|6.553973|5.597120|3.489613|5.780220|3.014276|2.575788|16.113135|2.570355|4.087427|3.228628|2.101880|1.898929|3.553775|2.200680|2.566192|24.350510|0.113905|0.113898|0.089392|0.107837|0.124332|0.500000| |7.460629|12.447353|8.874726|5.635648|4.967392|5.638903|8.959446|17.754884|4.090553|4.535975|3.828056|2.911879|4.965850|3.814994|3.822939|8.029997|4.156933|3.842509|2.589371|4.404216|2.379161|2.138824|13.907673|2.152071|3.248894|2.770317|1.879759|1.717572|3.211863|1.923390|2.177683|17.148169|0.224655|0.224869|0.145882|0.124144|0.107818|0.219795|0.500000| |2.964735|5.687104|4.013251|3.962971|4.766070|6.689439|6.921935|4.962357|7.058305|6.669386|6.187768|5.717413|12.505795|17.661113|9.000447|13.488389|7.892455|5.820733|3.692603|6.587962|2.957872|2.559519|15.357490|2.356005|3.769281|2.889543|1.877837|1.696118|3.102967|1.918327|2.215352|32.343176|0.088281|0.080846|0.071055|0.091674|0.116689|0.219523|0.124118|0.500000| |2.329809|4.427108|2.978991|3.042814|3.645998|4.653802|4.424282|3.447954|5.783032|6.281310|6.763545|7.207890|12.635927|17.630628|8.874206|10.748490|9.949651|6.569337|4.099960|7.528494|3.129765|2.689218|15.780993|2.405744|3.893410|2.917517|1.873030|1.694679|3.073857|1.917855|2.210336|48.677666|0.068213|0.064033|0.057516|0.073775|0.096382|0.137072|0.088690|0.299994|0.500000| |2.034060|3.784635|2.488004|2.503045|2.925077|3.657762|3.604084|2.885526|4.564173|5.501681|6.359552|6.578146|8.914459|7.484893|9.281703|10.790287|25.726223|12.697076|6.290058|10.181626|4.403273|3.484673|19.870619|3.179591|5.485227|3.760668|2.302726|2.062209|3.738747|2.411381|2.862517|56.852436|0.058401|0.057653|0.050684|0.061589|0.078002|0.116401|0.076593|0.148219|0.215656|0.500000| |2.087989|3.764576|2.429074|2.341885|2.614273|3.220562|3.453398|2.885231|3.595511|4.377155|4.582125|3.963798|5.793272|4.610639|6.864782|11.574699|12.837829|26.051256|9.422751|10.856282|7.677766|4.994790|28.616131|5.327996|11.201570|5.935861|3.331814|2.844366|5.195592|3.488561|4.639801|28.262258|0.059506|0.061173|0.051932|0.057649|0.067846|0.116166|0.080162|0.109019|0.115900|0.200405|0.500000| |1.629804|2.832739|1.729530|1.639630|1.735515|1.986498|2.148837|1.974454|2.073742|2.582863|2.670533|2.218224|3.184387|2.664584|3.292655|6.080461|5.025900|6.276136|6.749389|12.541981|8.819924|17.835004|54.595136|5.450592|7.781328|5.374969|3.474102|2.763653|4.466140|2.658985|3.262374|16.862667|0.047535|0.047021|0.041729|0.041696|0.045515|0.067840|0.057070|0.069698|0.073850|0.091758|0.117068|0.500000| |1.643679|2.811317|1.677780|1.571792|1.621040|1.806673|1.971635|1.885061|1.821008|2.335205|2.326850|1.809663|2.586767|1.981239|2.344050|4.510455|3.339579|3.982764|3.075259|4.776733|3.939008|3.981447|39.548882|6.677864|6.655993|12.313192|17.483043|8.862828|12.410292|5.778880|6.825102|12.726662|0.046236|0.049330|0.042544|0.040374|0.042357|0.060541|0.055247|0.052981|0.051900|0.062337|0.089936|0.093188|0.500000| |1.469871|2.535972|1.516083|1.437141|1.493244|1.660180|1.783724|1.690217|1.699623|2.194629|2.223260|1.740253|2.448937|1.883186|2.213400|4.152679|3.237752|3.891658|3.099625|4.880039|4.087321|4.424212|51.300100|7.210909|6.621997|12.418819|17.599278|8.942435|10.195868|5.059409|5.658559|12.562888|0.041521|0.043522|0.038190|0.037068|0.039375|0.054570|0.048999|0.049906|0.050217|0.061326|0.085625|0.103344|0.300807|0.500000| |1.399085|2.415747|1.429723|1.360461|1.401957|1.533122|1.633514|1.568719|1.556496|2.040306|2.047596|1.566103|2.189477|1.641702|1.876336|3.505104|2.690769|3.104459|2.341971|3.730363|2.827863|2.863292|26.635979|4.187901|4.570475|7.705444|8.871125|17.603614|16.910924|5.889729|5.018934|11.098576|0.038969|0.041684|0.036663|0.035394|0.037137|0.049031|0.045289|0.043816|0.043504|0.051751|0.069135|0.070124|0.217915|0.211336|0.500000| |1.366954|2.387131|1.427038|1.371912|1.431535|1.574958|1.659005|1.567588|1.627599|2.147010|2.186707|1.679906|2.316007|1.729077|1.984138|3.638005|2.918320|3.418827|2.568206|4.038829|3.142781|3.138845|29.346604|4.855010|5.208430|9.502193|8.881459|17.497643|16.563792|7.342174|5.897323|12.097673|0.038111|0.040470|0.035685|0.035623|0.038143|0.049975|0.044773|0.045518|0.046113|0.056668|0.076487|0.075652|0.173942|0.219661|0.300155|0.500000| |1.640103|2.900048|1.757477|1.696695|1.784709|1.976715|2.074591|1.938438|2.044733|2.726808|2.734233|2.052900|2.835308|2.039316|2.339459|4.294948|3.387005|3.897170|2.680671|4.088159|3.067855|2.759262|22.211998|4.217580|5.370256|7.700075|5.026119|5.897023|16.890989|17.616299|8.878819|14.147022|0.044902|0.049320|0.042391|0.043727|0.047396|0.062335|0.054742|0.053368|0.052877|0.065635|0.092636|0.066379|0.129657|0.110567|0.132217|0.148594|0.500000| |1.486692|2.632813|1.596069|1.549728|1.639809|1.819138|1.894625|1.758131|1.910119|2.549025|2.611024|1.988826|2.708654|1.973130|2.271331|4.101964|3.387197|3.982044|2.815257|4.293518|3.327493|3.050951|25.521073|4.870615|5.861805|9.465017|5.886950|7.341113|16.554368|17.505196|8.871611|14.179144|0.041101|0.044160|0.038525|0.040032|0.043832|0.057159|0.049544|0.051180|0.052070|0.066309|0.092892|0.072677|0.133408|0.133144|0.148567|0.221113|0.300348|0.500000| |1.771310|3.144409|1.948004|1.875975|2.014637|2.313299|2.450980|2.210987|2.454984|3.196198|3.269924|2.556430|3.553506|2.617060|3.186018|5.807087|4.865256|6.152914|4.129096|5.846836|5.014219|4.078744|31.477163|7.443655|10.596591|12.487571|5.680414|5.061506|10.156052|8.887681|17.666313|18.001042|0.049297|0.052871|0.045106|0.047540|0.053101|0.076460|0.062391|0.066706|0.067637|0.091822|0.158591|0.092451|0.140262|0.127719|0.110524|0.133429|0.209251|0.218028|0.500000| |1.901234|3.310509|2.024960|1.907459|2.002992|2.281734|2.490166|2.312491|2.328467|2.987435|2.962070|2.292926|3.286670|2.450742|2.968488|5.699457|4.257324|5.174613|3.619031|5.299716|4.405168|3.803602|30.839701|6.780538|8.578782|12.328141|6.837407|5.774035|12.368571|8.857826|17.501355|15.690271|0.052813|0.057685|0.048418|0.048329|0.052080|0.077637|0.066800|0.064343|0.062531|0.078641|0.128129|0.087500|0.196179|0.139992|0.129362|0.133526|0.217812|0.173766|0.301746|0.500000| 2204.507758 -11985.762138 4429.248602 -235.802212 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