Version2.0 2020-07-30T21:18:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCn1c(=O)c2ccccc2nc1SCc3nc4ccccc4c(n3)N C18270072 RHF 6-31G(d) (6D,7F) CCCCn1c(=O)c2ccccc2nc1SCc3nc4ccccc4c(n3)N C01[X(C21H21N5O1S1)] 141 C1 466 CCCCn1c(SCc2nc(N)c3c(n2)cccc3)nc2c(c1=O)cccc2 CCCCn1c(SCc2nc(N)c3c(n2)cccc3)nc2c(c1=O)cccc2 CCCCN1C(=O)c2ccccc2N=C1SCc3nc(N)c4ccccc4n3 InChIKey=BVODUXOOQLAUTH-UHFFFAOYSA-N InChI=1S/C21H21N5OS/c1-2-3-12-26-20(27)15-9-5-7-11-17(15)24-21(26)28-13-18-23-16-10-6-4-8-14(16)19(22)25-18/h4-11H,2-3,12-13H2,1H3,(H2,22,23,25) InChI=1/C21H21N5OS/c1-2-3-12-26-20(27)15-9-5-7-11-17(15)24-21(26)28-13-18-23-16-10-6-4-8-14(16)19(22)25-18/h4-11H,2-3,12-13H2,1H3,(H2,22,23,25)/f/h22H2 CCCCn1c(=O)c2ccccc2nc1SCc3nc4ccccc4c(n3)N C01[X(C21H21N5O1S1)] 141 C01 466 CCCCn1c(SCc2nc(N)c3c(n2)cccc3)nc2c(c1=O)cccc2 CCCCN1C(=N[C]2[C]([CH][CH][CH][CH]2)C1=O)SC[C]1[N][C]([C]2[C]([N]1)[CH][CH][CH]=[CH]2)N CCCCN1C(=O)[C]2[CH][CH][CH][CH][C]2N=C1SC[C]3[N][C](N)[C]4C=C[CH][CH][C]4[N]3 InChIKey=BVODUXOOQLAUTH-UHFFFAOYSA-N InChI=1S/C21H21N5OS/c1-2-3-12-26-20(27)15-9-5-7-11-17(15)24-21(26)28-13-18-23-16-10-6-4-8-14(16)19(22)25-18/h4-11H,2-3,12-13H2,1H3,(H2,22,23,25) InChI=1/C21H21N5OS/c1-2-3-12-26-20(27)15-9-5-7-11-17(15)24-21(26)28-13-18-23-16-10-6-4-8-14(16)19(22)25-18/h4-11H,2-3,12-13H2,1H3,(H2,22,23,25)/f/h22H2 2578.0482472860 -1552.1568783 1-A 16071.6300 103 363 466 |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| -91.95827 -20.52992 -15.62407 -15.59441 -15.55518 -15.55364 -15.55292 -11.36191 -11.35761 -11.34661 -11.31844 -11.28675 -11.27925 -11.26485 -11.25961 -11.25758 -11.25328 -11.25295 -11.24647 -11.24287 -11.23969 -11.23873 -11.23466 -11.22957 -11.22778 -11.21858 -11.21687 -11.20878 -8.96910 -6.65203 -6.65036 -6.64846 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7.2578 7.2534 7.3239 7.3676 7.4696 7.4340 7.4607 7.4922 7.5091 9.0735 10.1485 0.4329 0.0577 0.2980 1.4793 0.5028 0.0232 0.0268 0.3899 0.4746 2.0896 3.7473 0.9899 1.4630 1.6566 2.9801 2.7183 0.0264 5.7907 3.8352 4.2744 0.8888 6.7870 19.3484 12.1132 184.6907 4.1637 4.1454 1.3222 54.6721 0.9648 8.0329 0.9474 0.8531 94.8866 22.3027 8.5537 11.9869 26.1202 11.4470 1.3658 21.5766 6.0765 1.2107 15.4759 43.2459 4.7578 17.9707 3.6082 22.8161 12.4674 49.3069 80.4554 0.4401 4.4685 5.4156 23.5436 7.1262 7.8737 12.1920 3.6938 5.0334 5.9748 17.9413 20.6751 0.8761 7.2888 1.2577 0.8805 2.1960 0.2084 9.2242 0.6307 1.4555 9.6580 22.3256 14.6465 16.7851 5.1019 0.8298 169.2823 3.4738 0.8627 25.2098 0.8021 7.6700 85.9751 26.4013 16.0542 66.9602 30.9533 12.5477 49.1137 27.6635 11.9711 25.0937 78.5152 28.0283 53.5410 89.7864 3.8922 16.9233 203.7232 20.2032 50.9662 0.9985 0.3137 5.3317 5.9238 177.5665 5.9349 19.0248 141.1723 509.4892 107.3773 657.6709 198.5931 118.9158 285.6674 281.7304 528.6258 37.2549 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0.07689 0.06545 10.48 21.99 42.98 56.69 64.61 89.90 112.05 134.05 143.70 175.92 193.58 203.87 247.13 249.23 308.06 351.06 377.26 389.16 420.28 456.60 461.92 468.44 479.99 521.98 540.63 601.53 635.96 657.02 680.72 708.84 761.47 783.04 794.87 825.54 845.07 851.38 853.84 861.86 902.26 945.71 986.96 1028.59 1064.77 1105.82 1109.40 1116.09 1129.73 1142.13 1192.10 1232.55 1237.55 1251.16 1258.96 1286.47 1311.05 1330.07 1368.15 1395.18 1412.11 1418.29 1428.66 1480.53 1487.78 1542.12 1560.64 1569.60 1590.66 1600.89 1601.77 1624.33 1626.33 1627.99 1637.22 1712.14 1731.86 1739.63 1754.20 1772.21 1780.77 1801.06 1847.81 1863.76 1871.23 1912.26 1927.53 1960.59 1976.23 2015.65 2026.43 2041.61 2048.02 2069.55 2087.63 2099.81 2102.91 2179.86 2181.07 2201.75 2233.87 2254.20 2263.08 2279.49 2310.78 2342.26 2342.93 2354.83 2363.05 2365.67 2374.86 2377.51 2389.26 2410.21 2536.96 2554.88 2584.28 2598.10 2611.77 2628.11 2644.83 2790.51 4587.48 4603.93 4622.93 4631.81 4685.55 4696.26 4702.41 4735.78 4748.19 4814.85 4839.84 4841.16 4856.03 4867.25 4869.45 4879.86 4890.97 4899.17 4907.39 5513.02 5689.60 0.423064 0.446263 0.447207 0.365886 -1551.733814 -1551.710615 -1551.709671 -1551.790993 2.727553D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE CCCCn1c(=O)c2ccccc2nc1SCc3nc4ccccc4c(n3)N C18270072 RHF 6-31G(d) (6D,10F) C1 391.146682 |X|Y|Z| 108.654809 57.489997 30.993735 57.850225 22 6 7 16 17 4 1 |36.858105| |12.466660|36.858105| |7.487688|12.453389|36.858105| |4.886351|7.529322|12.478390|36.858105| |3.777882|4.948464|7.623291|12.935744|53.358707| |3.368536|4.166499|5.887543|7.832250|18.607739|36.858105| |3.526084|4.355136|5.818555|7.133143|11.489680|15.867752|73.516695| |2.745454|3.207237|4.220901|5.074821|10.758420|13.020825|14.366304|36.858105| |2.423955|2.743106|3.416000|3.876430|7.000932|7.669942|11.864522|13.621740|36.858105| |2.095343|2.319555|2.804929|3.108090|5.395444|5.097093|8.020272|7.949953|13.888315|36.858105| |2.006799|2.216123|2.679375|2.973614|5.223417|4.513848|6.770257|6.908700|7.950636|13.597536|36.858105| |2.172025|2.431994|3.005770|3.404357|6.288599|5.094842|7.120334|7.921284|6.838510|7.890076|13.880057|36.858105| |2.554962|2.949094|3.823753|4.540399|9.522053|7.760094|9.480472|13.723668|7.864921|6.830717|7.944677|13.603326|36.858105| |2.743597|3.220668|4.237557|5.158767|11.043305|6.751346|8.422860|7.876338|5.155733|4.568396|5.217605|7.943763|13.792345|53.358707| |3.268379|4.035993|5.646399|7.599051|18.827859|7.911120|9.674023|7.003238|4.626184|3.874530|4.072748|5.367442|8.354509|20.432496|36.858105| |3.353970|4.119905|5.238756|6.370949|9.657468|4.756538|6.858383|4.238879|3.233156|2.862763|3.035663|3.792681|4.852658|9.856245|10.736688|388.023441| |2.616495|2.993470|3.592684|4.034310|6.380111|3.690657|5.410108|3.685749|2.937051|2.756356|3.085817|3.963100|4.590783|9.272803|6.895275|74.341196|36.858105| 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|1.797627|1.854434|1.918343|1.918098|2.615394|1.701864|2.791628|1.668022|1.494554|1.449539|1.550697|1.742587|1.825578|2.847098|2.148764|18.599925|2.994212|3.897897|6.238829|6.814467|7.895091|13.482284|36.858105| |1.885864|1.982478|2.053545|2.089667|2.841107|1.825509|2.979229|1.779420|1.580223|1.524501|1.631993|1.848944|1.954896|3.091568|2.354635|21.003116|3.401961|4.655029|7.019965|7.826393|6.829090|7.933540|13.996366|36.858105| |2.087119|2.231536|2.359375|2.429296|3.339013|2.103430|3.381657|2.048942|1.789592|1.717947|1.852510|2.137512|2.285955|3.717771|2.845289|26.634979|4.549553|7.108441|10.739213|13.620984|7.857894|6.860926|7.918234|13.473432|36.858105| |2.169885|2.387519|2.534189|2.699921|3.703247|2.294030|3.663585|2.216594|1.914233|1.823235|1.963268|2.284923|2.479193|4.102730|3.190043|31.176575|5.264100|8.394525|9.480698|7.960308|5.145988|4.524497|5.075848|7.531316|13.254088|36.858105| |2.348084|2.646021|2.898900|3.180742|4.469557|2.694663|4.210099|2.604475|2.198431|2.078974|2.256422|2.689764|2.975308|5.140045|4.032220|42.618082|7.882714|14.139113|10.988456|7.023671|4.616404|3.841634|3.973952|5.145076|7.975024|14.637564|53.358707| |2.021388|2.229545|2.313051|2.486998|3.354060|2.107536|3.414852|2.025820|1.771306|1.687115|1.798965|2.060452|2.225570|3.590583|2.800042|26.116330|4.067979|5.440056|6.339301|5.209779|3.924121|3.732021|4.416738|6.445786|7.818108|14.041353|11.424439|53.358707| |17.550438|8.778026|5.461331|4.057584|4.354087|2.893664|5.415014|2.406242|2.158775|1.888663|1.811230|1.945237|2.252302|3.276019|2.819404|20.903529|2.349421|2.259092|2.978133|2.047006|1.924938|1.778566|1.730067|1.812494|1.978303|2.053573|2.977120|2.641876|0.500000| |17.542392|8.779849|6.789841|4.516676|4.981186|3.422895|6.547723|2.800616|2.517522|2.165873|2.046472|2.184544|2.556268|3.639493|3.121335|21.724472|2.442294|2.274512|3.010299|2.024365|1.911338|1.741919|1.668809|1.738062|1.916118|1.981409|2.921779|2.511940|0.301647|0.500000| |17.539684|8.776459|6.786096|4.508927|4.972574|3.199099|5.745925|2.675643|2.347127|2.055861|1.998869|2.183894|2.553158|3.793903|3.300282|24.906276|2.767747|2.647577|3.545972|2.393014|2.254358|2.040276|1.945385|2.027213|2.249665|2.303887|3.377823|2.880177|0.301622|0.301594|0.500000| |8.863961|17.514843|8.855701|6.937667|6.292902|4.116723|8.091662|3.138117|2.740769|2.300725|2.163409|2.336434|2.814548|4.070432|3.672300|25.627552|2.690652|2.466506|3.117850|2.083905|1.903121|1.734617|1.699348|1.817806|2.027393|2.182172|3.276534|2.819262|0.212895|0.210947|0.173004|0.500000| |8.863679|17.506671|8.847293|6.910927|6.275643|3.745324|6.712803|2.966104|2.525994|2.170786|2.107637|2.335516|2.810277|4.288247|3.971582|31.325158|3.142424|2.960801|3.720194|2.489567|2.237987|2.026073|1.991775|2.154171|2.432531|2.634229|3.957776|3.368769|0.212921|0.173028|0.210840|0.303576|0.500000| |6.861646|8.844862|17.537280|8.860238|9.465981|5.207748|8.528295|4.042771|3.246807|2.737909|2.686461|3.073280|3.878406|6.110687|5.978991|42.712552|4.074120|3.544392|4.524272|2.841454|2.558299|2.224055|2.105547|2.246079|2.613127|2.769521|4.336905|3.359309|0.140291|0.168859|0.203541|0.173623|0.211674|0.500000| |6.859585|8.844834|17.558473|8.914948|9.521458|6.379350|12.115127|4.514729|3.747018|3.013945|2.804689|3.074595|3.888465|5.521956|5.077476|30.806993|3.206498|2.772463|3.544552|2.275940|2.087224|1.852955|1.767412|1.871012|2.127152|2.255946|3.479949|2.812384|0.140277|0.203554|0.168743|0.211868|0.173557|0.302547|0.500000| |4.539486|6.854390|8.855982|17.677740|12.615680|7.636441|14.665178|4.864196|3.904716|3.085073|2.867646|3.175769|4.122415|5.948815|5.798837|34.395345|3.375018|2.870137|3.471613|2.238344|1.991633|1.783468|1.746190|1.896744|2.169477|2.408508|3.789869|3.085844|0.108624|0.120081|0.111308|0.207223|0.170100|0.173914|0.214439|0.500000| |4.531100|6.870404|8.800232|17.644441|12.439489|5.812833|9.289606|4.272884|3.339282|2.783551|2.733091|3.162168|4.091936|6.667200|7.219737|53.978623|4.417499|3.743257|4.356599|2.760439|2.379688|2.100984|2.066142|2.288175|2.688381|3.066599|4.983982|3.862680|0.108626|0.111289|0.119259|0.172204|0.206973|0.210039|0.173877|0.304122|0.500000| |2.467062|2.781573|3.398563|3.792091|6.407577|7.123697|13.224886|8.931399|17.749695|8.908226|5.632720|4.936964|5.632719|5.700239|4.010228|20.851151|2.610566|2.173766|2.752331|1.771931|1.637792|1.470229|1.409678|1.487388|1.670491|1.783331|2.757043|2.265903|0.061280|0.072168|0.065320|0.078838|0.070186|0.087359|0.106102|0.110424|0.089569|0.500000| |1.930316|2.108154|2.488653|2.707536|4.489984|4.133060|6.908859|5.643423|8.951633|17.727875|8.859715|5.632462|4.930899|4.944163|3.189886|17.549684|2.387472|2.009628|2.582045|1.671021|1.562292|1.406515|1.342356|1.405045|1.567524|1.654264|2.534628|2.099498|0.048774|0.055753|0.052450|0.058567|0.054793|0.067199|0.074568|0.075706|0.067879|0.213626|0.500000| |1.811295|1.974458|2.336836|2.552800|4.314291|3.597090|5.588010|4.970011|5.659395|8.880561|17.711006|8.985495|5.648771|5.742120|3.385180|18.965727|2.787030|2.307192|2.972002|1.896739|1.768235|1.574603|1.491573|1.561143|1.757628|1.848069|2.856601|2.313844|0.045806|0.051269|0.050312|0.053581|0.052495|0.065446|0.067581|0.068608|0.066187|0.123933|0.214474|0.500000| |2.046572|2.271797|2.760883|3.088673|5.493224|4.152529|5.963424|5.652302|4.936153|5.608566|8.898805|17.742480|8.925108|9.970171|4.929425|26.807152|4.282832|3.270145|4.109373|2.501747|2.266274|1.960625|1.843531|1.955590|2.273004|2.419077|3.888083|2.941454|0.051228|0.056672|0.057772|0.060154|0.061462|0.079861|0.077027|0.079191|0.081965|0.107291|0.123627|0.214617|0.500000| |2.584193|2.888035|3.524541|3.801865|6.193026|3.715784|5.413694|3.842821|3.071377|2.922118|3.335421|4.366048|4.941952|9.886802|6.636020|56.445402|17.712452|8.945213|10.468191|4.970399|4.028250|3.150781|2.875826|3.146028|4.071672|4.339418|7.831841|4.658355|0.063944|0.068032|0.076630|0.071883|0.082177|0.113017|0.089821|0.088658|0.110032|0.074934|0.069924|0.083752|0.134162|0.500000| |2.367859|2.721778|3.226069|3.748266|6.056892|3.627405|5.304636|3.739465|3.001670|2.859266|3.258969|4.241792|4.777584|9.468852|6.433389|56.574523|17.652628|8.906373|8.218126|4.437648|3.469876|2.861319|2.760216|3.153027|4.092019|4.894746|9.794889|5.431148|0.059671|0.061948|0.068327|0.069599|0.078967|0.097591|0.081309|0.090000|0.113526|0.073429|0.068610|0.082106|0.130553|0.299857|0.500000| |2.073675|2.117297|2.294283|2.239809|3.164140|2.053346|3.301266|2.048051|1.812911|1.766207|1.921306|2.201498|2.297948|3.638145|2.681724|22.824853|3.927758|4.924967|10.023621|8.904318|17.746365|8.931257|5.604854|4.931665|5.628332|4.203462|5.493653|4.493957|0.053715|0.054225|0.063765|0.052832|0.061457|0.072686|0.059426|0.055278|0.065186|0.046797|0.044921|0.051132|0.065587|0.116070|0.094179|0.500000| |1.764184|1.780741|1.859339|1.818995|2.506906|1.653786|2.716992|1.636679|1.478124|1.443607|1.547657|1.728472|1.791168|2.755918|2.051331|17.142527|2.763298|3.392174|5.760689|5.632085|9.013462|17.716025|8.846065|5.658586|4.945702|3.604147|4.316823|4.208359|0.046870|0.046073|0.053615|0.045148|0.052113|0.057241|0.048333|0.045938|0.053225|0.038703|0.037257|0.041579|0.050891|0.077603|0.069880|0.214728|0.500000| |1.666138|1.707251|1.748896|1.744535|2.367722|1.556008|2.572389|1.525239|1.378584|1.340094|1.426907|1.587723|1.655410|2.547665|1.920087|16.288970|2.565574|3.206097|4.957494|4.922569|5.640000|8.825842|17.728502|8.995670|5.627652|4.105074|4.498821|5.197025|0.044895|0.043109|0.049848|0.043760|0.050804|0.052835|0.045016|0.044522|0.051963|0.036291|0.034667|0.038276|0.046474|0.068744|0.066641|0.123630|0.214069|0.500000| |1.794452|1.893545|1.939648|1.989297|2.684132|1.733275|2.847035|1.684380|1.503554|1.449818|1.544290|1.737483|1.835833|2.877572|2.198298|19.384488|3.054182|4.007440|5.669794|5.588008|4.930260|5.644193|9.038424|17.727071|8.794572|6.817486|6.348209|9.629410|0.048306|0.045914|0.053067|0.048670|0.057386|0.058150|0.049110|0.050667|0.060760|0.039482|0.037251|0.041091|0.050804|0.077650|0.080498|0.107180|0.124481|0.217673|0.500000| 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