Version2.2 2021-02-05T16:31:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 22-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)c1c(nc(s1)NC(=O)CSc2nnc(n2C)CSc3nc(cc(n3)N)N)C C06147851 RHF 6-31G(d) (6D,7F) CCOC(=O)c1c(nc(s1)NC(=O)CSc2nnc(n2C)CSc3nc(cc(n3)N)N)C C01[X(C17H21N9O3S3)] 153 C1 534 CCOC(=O)c1sc(nc1C)NC(=O)CSc1nnc(n1C)CSc1nc(N)cc(n1)N CCOC(=O)c1sc(nc1C)NC(=O)CSc1nnc(n1C)CSc1nc(N)cc(n1)N CCOC(=O)c1sc(NC(=O)CSc2nnc(CSc3nc(N)cc(N)n3)n2C)nc1C InChIKey=KDPDJDUSMBDOMK-UHFFFAOYSA-N InChI=1S/C17H21N9O3S3/c1-4-29-14(28)13-8(2)20-16(32-13)23-12(27)7-31-17-25-24-11(26(17)3)6-30-15-21-9(18)5-10(19)22-15/h5H,4,6-7H2,1-3H3,(H,20,23,27)(H4,18,19,21,22) InChI=1/C17H21N9O3S3/c1-4-29-14(28)13-8(2)20-16(32-13)23-12(27)7-31-17-25-24-11(26(17)3)6-30-15-21-9(18)5-10(19)22-15/h5H,4,6-7H2,1-3H3,(H,20,23,27)(H4,18,19,21,22)/f/h23H,18-19H2 CCOC(=O)c1c(nc(s1)NC(=O)CSc2nnc(n2C)CSc3nc(cc(n3)N)N)C C01[X(C17H21N9O3S3)] 153 C01 534 CCOC(=O)c1sc(nc1C)NC(=O)CSc1nnc(n1C)CSc1nc(N)cc(n1)N CCOC(=O)C1=[C]([N][C](S1)NC(=O)CS[C]1[N][N]=C(N1C)CS[C]1[N][C]([CH][C]([N]1)N)N)C CCOC(=O)C1=C(C)[N][C](NC(=O)CS[C]2[N]N=C(CS[C]3[N][C](N)[CH][C](N)[N]3)N2C)S1 InChIKey=KDPDJDUSMBDOMK-UHFFFAOYSA-N InChI=1S/C17H21N9O3S3/c1-4-29-14(28)13-8(2)20-16(32-13)23-12(27)7-31-17-25-24-11(26(17)3)6-30-15-21-9(18)5-10(19)22-15/h5H,4,6-7H2,1-3H3,(H,20,23,27)(H4,18,19,21,22) InChI=1/C17H21N9O3S3/c1-4-29-14(28)13-8(2)20-16(32-13)23-12(27)7-31-17-25-24-11(26(17)3)6-30-15-21-9(18)5-10(19)22-15/h5H,4,6-7H2,1-3H3,(H,20,23,27)(H4,18,19,21,22)/f/h23H,18-19H2 3365.5460865151 -2563.1971369 1-A 43030.9980 129 405 534 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98485 -91.97561 -91.95366 -20.60540 -20.57027 -20.54284 -15.63994 -15.63549 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 8 6 8 6 6 7 6 16 7 6 8 6 16 6 7 7 6 7 6 6 16 6 7 6 6 6 7 7 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 14.00307 12.00000 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 1.00783 4184.9116 77094.3368 79046.7331 1.00000 0.00175 0.00114 -0.00174 0.99997 -0.00749 -0.00115 0.00748 0.99997 1 0.02070 0.00112 0.00110 0.43125 0.02341 0.02283 10.81 14.86 15.74 37.30 42.82 45.58 59.59 62.99 83.87 88.61 111.85 122.19 129.17 134.09 139.24 151.34 162.86 183.40 217.92 245.24 260.80 277.83 287.51 322.37 343.82 348.86 362.02 379.61 397.09 405.05 428.35 435.30 461.52 505.71 523.87 526.77 535.15 576.18 597.38 600.76 659.37 704.72 717.91 739.63 754.88 764.17 769.31 789.90 838.85 877.75 893.28 923.76 935.15 977.76 993.83 1047.49 1055.87 1058.75 1082.09 1093.55 1122.43 1125.39 1185.00 1206.99 1210.11 1238.58 1256.69 1273.74 1295.75 1306.16 1323.20 1395.04 1442.60 1466.38 1478.27 1504.60 1553.10 1558.08 1584.86 1624.89 1626.41 1664.56 1693.42 1700.67 1704.76 1751.02 1790.07 1793.96 1799.88 1814.31 1829.21 1838.14 1868.58 1876.88 1954.35 1971.51 1983.02 2044.66 2050.21 2052.81 2080.48 2103.89 2135.34 2141.43 2183.62 2223.32 2247.12 2252.34 2281.54 2294.62 2307.77 2322.24 2324.84 2339.00 2343.43 2345.19 2352.80 2353.82 2355.96 2363.56 2380.15 2406.05 2438.19 2465.96 2537.14 2541.60 2556.99 2565.22 2613.02 2621.03 2839.40 2865.59 4627.33 4631.22 4664.82 4693.28 4699.42 4704.59 4725.64 4728.09 4732.16 4763.96 4773.41 4773.85 4829.03 4839.60 4851.81 4872.60 5512.41 5515.96 5535.64 5684.74 5691.67 0.431173 0.463038 0.463982 0.359562 -2562.765964 -2562.734099 -2562.733154 -2562.837575 3.502298D-04 MUNgauss RevisionA2.1 retrievium 05-Feb-2021 DUDE CCOC(=O)c1c(nc(s1)NC(=O)CSc2nnc(n2C)CSc3nc(cc(n3)N)N)C C06147851 RHF 6-31G(d) (6D,10F) C1 495.092951 |X|Y|Z| 43.623854 27.919658 200.869054 62.543530 22 6 7 16 12 7 3 |36.858105| |12.584848|36.858105| |8.043775|13.365946|73.516695| |5.270559|8.091748|25.569457|36.858105| |4.611300|7.173753|15.284577|15.978915|73.516695| |4.096960|5.229852|14.684987|12.963328|14.288472|36.858105| |3.187332|3.909479|9.372380|7.486103|11.256933|14.067770|36.858105| |2.779785|3.210200|7.414373|5.123523|7.792769|8.299863|13.882198|53.358707| |2.963849|3.303436|7.798802|4.950790|7.129710|7.930535|8.691946|20.211505|36.858105| |4.004019|4.461589|11.821231|6.783133|8.599580|10.877087|7.445664|10.108854|11.053430|388.023441| |2.541586|2.723985|6.078044|3.664532|5.527233|5.051603|5.462047|11.309188|13.817905|49.209301|53.358707| |2.494361|2.573687|5.616497|3.207928|4.846194|4.115561|4.101653|7.232704|7.765827|42.455125|18.955697|36.858105| |2.790444|2.804450|6.154929|3.360930|4.977408|4.192294|3.887211|6.315655|6.718633|47.263772|11.530366|15.974773|73.516695| |2.088309|2.136848|4.490473|2.571191|4.020243|3.146580|3.232464|5.543347|5.091223|28.853075|10.772235|12.588626|14.144771|36.858105| |1.987009|1.972639|4.040958|2.240392|3.524942|2.616267|2.586223|4.136731|3.681606|23.783941|6.511825|6.999646|11.763694|10.518859|388.023441| |1.684937|1.685232|3.390867|1.906831|3.066307|2.194261|2.224051|3.534561|2.972598|18.781872|5.105652|4.695452|7.499409|7.129095|77.037742|36.858105| |1.598932|1.619944|3.259373|1.861894|3.020569|2.153778|2.233119|3.591944|2.942978|17.959896|5.088519|4.368344|6.646311|6.686432|49.678590|14.839178|53.358707| |1.438671|1.452590|2.882350|1.643239|2.694833|1.867300|1.932748|3.040052|2.435058|15.213287|4.023335|3.330426|5.279348|4.525171|35.160391|8.942386|19.025261|53.358707| |1.418923|1.417251|2.793505|1.574338|2.578353|1.769417|1.803409|2.793306|2.255340|14.509283|3.659124|3.091511|5.091116|4.040858|35.265183|8.912358|12.117840|20.232136|36.858105| |1.551596|1.537708|3.047295|1.700582|2.756978|1.917744|1.928194|2.990335|2.471594|16.122589|4.051815|3.588936|6.035383|4.768499|49.556635|14.051377|11.909321|11.922631|13.929484|53.358707| |1.556557|1.520879|2.987078|1.643531|2.661687|1.826820|1.805574|2.747478|2.278955|15.414886|3.628836|3.225370|5.717716|3.947555|42.535429|7.579245|7.246205|7.224860|7.467917|17.856753|36.858105| |1.286370|1.280471|2.494764|1.402730|2.316030|1.554471|1.580083|2.407162|1.916468|12.534746|3.022035|2.492512|4.188895|3.069711|25.894199|5.299355|7.225919|10.556757|12.751963|10.195970|6.031783|36.858105| |1.241146|1.230979|2.384218|1.335964|2.211550|1.469099|1.486431|2.243129|1.780067|11.786092|2.766855|2.267772|3.864348|2.709946|22.720118|4.238116|5.612608|7.145990|6.984442|7.599417|5.198037|10.443290|388.023441| |1.125503|1.113539|2.136331|1.195111|1.991436|1.299890|1.312421|1.956501|1.537800|10.296694|2.346545|1.894416|3.261941|2.195126|17.976829|3.140881|4.194146|5.123368|4.609238|5.323973|3.905922|6.831174|76.522808|36.858105| |1.081730|1.068292|2.039760|1.139224|1.903469|1.231981|1.240911|1.837601|1.439361|9.706900|2.175117|1.745198|3.024727|1.987871|16.107617|2.708352|3.602657|4.225611|3.641585|4.427391|3.321292|4.759022|52.407940|14.501356|53.358707| |1.011831|0.998400|1.896157|1.058503|1.775505|1.137926|1.145196|1.684995|1.312986|8.900818|1.966079|1.565150|2.723191|1.758862|14.073824|2.312087|3.088995|3.562877|2.992257|3.693313|2.791807|3.790619|35.343582|8.496973|19.473026|36.858105| |0.983714|0.971300|1.842523|1.029404|1.729268|1.105462|1.113613|1.636851|1.272582|8.623423|1.902542|1.510088|2.625057|1.694823|13.494652|2.217577|2.980015|3.451252|2.882894|3.530563|2.657532|3.697152|30.700365|7.206007|10.882345|13.685191|36.858105| |1.023842|1.012514|1.928286|1.078835|1.808383|1.163904|1.174823|1.735737|1.352670|9.115271|2.036450|1.622699|2.807308|1.842038|14.747777|2.478345|3.345029|3.964870|3.368188|4.013561|2.982525|4.569470|34.828224|8.492317|9.569241|8.083446|13.743267|36.858105| |1.096808|1.086010|2.080710|1.165144|1.944871|1.265696|1.279442|1.904946|1.492920|9.991748|2.272949|1.827265|3.143157|2.112044|17.156047|2.990515|4.033312|4.955849|4.399067|5.020683|3.661508|6.695395|50.879637|14.524630|10.981074|7.027361|7.993072|14.245154|53.358707| |0.994860|0.984550|1.871500|1.047868|1.760042|1.128179|1.139523|1.679602|1.304795|8.799849|1.956780|1.551559|2.684641|1.751093|13.884490|2.307619|3.132100|3.672259|3.053786|3.670384|2.715561|3.979492|27.410287|5.496525|6.378946|5.253094|7.935746|14.036042|11.360419|53.358707| |0.972541|0.958400|1.812582|1.010652|1.699459|1.081163|1.086048|1.589148|1.234672|8.416711|1.834645|1.453135|2.539615|1.612825|12.793997|2.052740|2.737741|3.085008|2.538108|3.208180|2.439292|3.051973|27.910955|5.498840|11.380527|14.065182|7.933968|5.260296|6.381116|5.410136|53.358707| |2.794294|3.458139|7.548237|5.946839|10.964447|7.413200|12.716745|10.600786|5.339602|33.553180|5.474917|3.177988|5.327260|2.674556|15.571698|1.948599|2.699311|2.381238|1.628842|2.332876|1.604085|1.445486|9.705603|1.216525|1.571222|1.070984|1.043724|1.098116|1.618439|1.453956|1.386721|36.858105| |17.575899|8.852453|12.888580|4.898917|7.457186|4.021865|3.139342|3.797257|3.025886|29.373023|3.563652|2.603473|5.246656|2.171611|14.807378|1.751938|2.250541|2.020537|1.468025|2.195447|1.624101|1.328454|9.053274|1.154865|1.505349|1.034517|1.008500|1.053000|1.536742|1.395879|1.349370|2.714781|0.500000| |17.576024|8.852485|12.888886|4.898921|7.456849|4.022053|3.139510|3.797487|3.026105|29.375282|3.563910|2.603609|5.246857|2.171633|14.810922|1.752031|2.249612|2.019908|1.468093|2.196272|1.625009|1.328476|9.173597|1.165114|1.527487|1.046881|1.013676|1.052914|1.538117|1.386895|1.371494|2.714903|0.300943|0.500000| |17.555016|8.900355|10.216269|4.271545|7.102506|3.389073|2.753424|3.296924|2.543006|23.218390|3.023220|2.185008|4.291750|1.867689|12.749748|1.542085|1.997111|1.812510|1.316873|1.949603|1.441814|1.202919|8.282517|1.063156|1.395197|0.962516|0.936723|0.972323|1.411788|1.287846|1.262847|2.492734|0.300620|0.300621|0.500000| |8.808485|17.621522|16.533905|7.255488|12.899584|4.789743|3.739371|4.160945|3.080433|28.259394|3.482468|2.402184|4.589747|2.019173|13.230882|1.606360|2.112967|1.902695|1.361576|1.999902|1.450195|1.234293|8.398134|1.073355|1.399749|0.963931|0.941196|0.982424|1.430930|1.305183|1.258478|3.429143|0.211118|0.172967|0.211514|0.500000| |8.808597|17.621521|16.534069|7.255294|12.897519|4.789968|3.739597|4.161195|3.080627|28.261010|3.482675|2.402271|4.589845|2.019178|13.233326|1.606424|2.112191|1.902163|1.361624|2.000514|1.450833|1.234306|8.493420|1.081526|1.417404|0.973858|0.945377|0.982351|1.432030|1.297862|1.276277|3.429342|0.172967|0.211119|0.211519|0.302381|0.500000| |2.276448|2.454009|5.343489|3.280083|5.113669|4.387618|5.071683|10.780775|9.534849|37.510339|25.984501|9.260513|10.821151|7.561868|31.572112|3.759162|5.365132|4.230356|2.750736|4.037953|2.595278|2.266187|14.659474|1.745233|2.195610|1.457189|1.412024|1.514903|2.305076|1.982851|1.846878|3.990548|0.064716|0.064722|0.056041|0.064802|0.064807|0.500000| |1.978189|2.037739|4.253480|2.462202|3.893415|3.000156|3.145196|5.412114|4.749546|26.430189|9.658722|8.890312|10.960670|17.611258|56.394684|6.760378|9.622242|6.476820|4.089830|6.274156|3.731544|3.108447|18.837709|2.174144|2.654840|1.736466|1.691808|1.855691|2.893769|2.426379|2.155237|2.650556|0.057399|0.056388|0.049417|0.054201|0.053350|0.207648|0.500000| |1.977305|2.037188|4.252418|2.462195|3.893772|3.000668|3.147181|5.418193|4.753142|26.424504|9.675759|8.886962|10.942224|17.610607|56.400125|6.756661|9.556731|6.458670|4.089708|6.286095|3.737197|3.107738|19.980755|2.243543|2.780133|1.795826|1.715911|1.854744|2.902075|2.379967|2.247447|2.652527|0.056363|0.057365|0.049397|0.053343|0.054186|0.208483|0.303571|0.500000| |1.624827|1.579320|3.104067|1.697613|2.738477|1.884245|1.847877|2.802184|2.342026|16.042446|3.711540|3.336855|6.041562|3.985276|44.011680|6.745286|6.519804|6.206501|5.844620|12.423640|17.613827|4.847052|33.612004|3.566010|4.314109|2.664041|2.484054|2.705554|4.414215|3.326859|3.241794|1.632819|0.046934|0.047523|0.041730|0.041537|0.041941|0.072821|0.100271|0.106198|0.500000| |1.606687|1.562092|3.066904|1.678197|2.710175|1.860944|1.826549|2.767875|2.308307|15.802576|3.652956|3.270530|5.909085|3.905596|42.499771|6.642739|6.502096|6.254737|5.933346|12.400124|17.599738|4.965011|29.423203|3.369753|3.947381|2.518126|2.451088|2.758510|4.477623|3.519013|3.019243|1.616575|0.046959|0.046403|0.041301|0.041498|0.041115|0.071812|0.104475|0.098652|0.299586|0.500000| |1.435817|1.402457|2.730029|1.504139|2.454550|1.656641|1.641675|2.476039|2.023872|13.735841|3.169965|2.736305|4.839641|3.267761|31.929733|5.671687|6.123095|6.636311|7.111000|12.508339|17.681398|6.981471|44.710154|4.785325|5.377655|3.262080|3.095580|3.517717|6.041429|4.262068|3.791503|1.475093|0.041490|0.041551|0.037188|0.037264|0.037308|0.063531|0.087333|0.087801|0.302126|0.300264|0.500000| |1.272842|1.260438|2.445940|1.368149|2.258850|1.507423|1.522182|2.302300|1.836656|12.167324|2.869624|2.375038|4.052891|2.866645|24.651107|4.755066|6.157237|8.043358|8.895324|9.209491|6.282803|17.643296|56.323113|6.648622|6.288755|3.826490|3.878937|4.989321|9.984996|6.076172|4.152456|1.392023|0.036663|0.036443|0.033128|0.033821|0.033649|0.059213|0.080980|0.078667|0.134198|0.151517|0.218991|0.500000| |1.229554|1.230654|2.394186|1.354449|2.247795|1.500288|1.536948|2.341508|1.842842|11.954036|2.893299|2.339051|3.891246|2.860932|22.888359|4.539902|6.697315|10.145523|9.111315|7.697591|4.568103|17.678206|56.159244|6.260104|6.062438|3.678863|3.692936|4.654348|9.067480|5.671183|4.030406|1.417842|0.035211|0.035137|0.031999|0.033073|0.033012|0.060986|0.082054|0.081140|0.106680|0.110801|0.139626|0.302441|0.500000| |0.935455|0.923183|1.744662|0.974395|1.641353|1.041996|1.048899|1.534624|1.188985|8.087315|1.766154|1.394467|2.430602|1.550209|12.237353|1.977772|2.661294|3.035177|2.491908|3.095862|2.336353|3.083764|24.694575|5.125201|7.723928|8.813724|17.747216|8.834838|7.720706|9.652194|9.650943|0.986614|0.026627|0.026735|0.024811|0.024893|0.024980|0.036384|0.043053|0.043496|0.061109|0.060770|0.074311|0.090038|0.086207|0.500000| |0.945973|0.936538|1.774295|0.993960|1.674559|1.066211|1.077212|1.581217|1.223141|8.268913|1.823101|1.436403|2.488848|1.606733|12.602200|2.061964|2.809066|3.244964|2.643634|3.219045|2.381295|3.314220|23.258037|4.474025|5.562841|4.790455|7.287710|9.370394|8.178562|26.084883|5.217039|1.014047|0.027054|0.026880|0.025054|0.025375|0.025232|0.037714|0.045429|0.044621|0.060376|0.063412|0.075000|0.100642|0.096702|0.211710|0.500000| |1.017250|1.008961|1.922908|1.078893|1.810952|1.165242|1.179984|1.745155|1.355571|9.096056|2.040919|1.617835|2.785689|1.837673|14.519947|2.441981|3.345331|3.968265|3.284233|3.879450|2.817375|4.312479|27.487027|5.128153|5.683271|4.371327|5.844575|9.497288|10.739993|26.056245|4.626634|1.105522|0.029178|0.028885|0.026830|0.027336|0.027095|0.042333|0.052440|0.050798|0.069363|0.075078|0.089390|0.136550|0.129549|0.144912|0.313356|0.500000| |0.986525|0.972611|1.840418|1.026437|1.725601|1.098509|1.103601|1.615152|1.254948|8.552448|1.864561|1.476122|2.579086|1.636709|12.953630|2.070587|2.761467|3.092206|2.528817|3.214805|2.434996|2.982111|28.146374|5.125206|10.744496|9.498177|5.834172|4.370332|5.679667|4.621920|26.055570|1.034962|0.027867|0.028461|0.026132|0.026008|0.026486|0.038302|0.044361|0.046842|0.067024|0.060978|0.076493|0.081126|0.079850|0.144705|0.090305|0.083287|0.500000| |0.926160|0.913242|1.722248|0.960983|1.620392|1.024943|1.030176|1.502509|1.162896|7.938286|1.719846|1.354719|2.368324|1.494473|11.744427|1.868362|2.505091|2.805887|2.277432|2.884043|2.182950|2.703345|23.557771|4.471519|8.180558|9.358995|7.276578|4.792246|5.558953|5.213146|26.095392|0.970053|0.026213|0.026604|0.024598|0.024521|0.024838|0.035362|0.040912|0.042423|0.059112|0.055867|0.068403|0.075490|0.073975|0.211462|0.106863|0.090346|0.312480|0.500000| 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