Version2.0 2020-08-01T03:17:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1cc(cn1)c2nc(cs2)C(=O)NNC(=O)c3nnc(o3)c4ccccc4 C56481382 RHF 6-31G(d) (6D,7F) Cn1cc(cn1)c2nc(cs2)C(=O)NNC(=O)c3nnc(o3)c4ccccc4 C01[X(C17H13N7O3S1)] 117 C1 450 Cn1ncc(c1)c1scc(n1)C(=O)NNC(=O)c1nnc(o1)c1ccccc1 Cn1ncc(c1)c1scc(n1)C(=O)NNC(=O)c1nnc(o1)c1ccccc1 Cn1cc(cn1)c2scc(n2)C(=O)NNC(=O)c3oc(nn3)c4ccccc4 InChIKey=HXSCMPPUVXMCLT-UHFFFAOYSA-N InChI=1S/C17H13N7O3S/c1-24-8-11(7-18-24)17-19-12(9-28-17)13(25)20-21-14(26)16-23-22-15(27-16)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,25)(H,21,26) InChI=1/C17H13N7O3S/c1-24-8-11(7-18-24)17-19-12(9-28-17)13(25)20-21-14(26)16-23-22-15(27-16)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,25)(H,21,26)/f/h20-21H Cn1cc(cn1)c2nc(cs2)C(=O)NNC(=O)c3nnc(o3)c4ccccc4 C01[X(C17H13N7O3S1)] 117 C01 450 Cn1ncc(c1)c1scc(n1)C(=O)NNC(=O)c1nnc(o1)c1ccccc1 C[N]1[N][CH][C]([CH]1)c1scc(n1)C(=O)NNC(=O)C1=[N][N]=C(O1)[C]1[CH][CH][CH][CH][CH]1 CN1[CH][C]([CH][N]1)c2scc(n2)C(=O)NNC(=O)c3oc(nn3)[C]4[CH][CH][CH][CH][CH]4 InChIKey=HXSCMPPUVXMCLT-UHFFFAOYSA-N InChI=1S/C17H13N7O3S/c1-24-8-11(7-18-24)17-19-12(9-28-17)13(25)20-21-14(26)16-23-22-15(27-16)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,25)(H,21,26) InChI=1/C17H13N7O3S/c1-24-8-11(7-18-24)17-19-12(9-28-17)13(25)20-21-14(26)16-23-22-15(27-16)10-5-3-2-4-6-10/h2-9H,1H3,(H,20,25)(H,21,26)/f/h20-21H 2402.2581571826 -1654.5203695 1-A 22932.8054 102 348 450 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99589 -20.67651 -20.55208 -20.53599 -15.66461 -15.64425 -15.63609 -15.61916 -15.60302 -15.59638 -15.58438 -11.38719 -11.36801 -11.35892 -11.35522 -11.33687 -11.29762 -11.28716 -11.28581 -11.28375 -11.26660 -11.26487 -11.25417 -11.25198 -11.25128 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07486 0.08737 0.11798 0.13247 0.14328 0.15528 0.16986 0.21788 0.23189 0.23375 0.24104 0.26071 0.26443 0.27312 0.27601 0.28397 0.28581 0.29564 0.30023 0.30350 0.31187 0.31774 0.32047 0.32192 0.32509 0.33224 0.34158 0.36237 0.36403 0.37456 0.38594 0.40903 0.41736 0.43621 0.43801 0.44921 0.45284 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1740.90 1756.51 1805.01 1814.51 1823.20 1875.48 1898.57 1932.84 1937.40 1945.63 2025.49 2062.34 2104.17 2119.27 2130.48 2198.77 2224.01 2254.87 2303.40 2326.44 2335.95 2355.29 2361.55 2403.55 2405.61 2460.65 2515.07 2538.03 2561.10 2584.94 2590.01 2619.01 2637.31 2754.39 2838.16 4666.63 4778.94 4793.55 4842.13 4861.35 4876.56 4895.29 4900.92 4960.74 4978.62 5001.36 5554.67 5594.09 0.320708 0.343000 0.343944 0.263292 -1654.199661 -1654.177370 -1654.176425 -1654.257078 2.705115D-04 MUNgauss RevisionA2.0 retrievium 01-Aug-2020 DUDE Cn1cc(cn1)c2nc(cs2)C(=O)NNC(=O)c3nnc(o3)c4ccccc4 C56481382 RHF 6-31G(d) (6D,10F) C1 395.080059 |X|Y|Z| 142.306509 50.493196 11.492514 43.546931 25 6 7 8 16 16 7 1 1 |36.858105| |13.187252|53.358707| |7.619143|19.467268|36.858105| |5.301090|11.910552|13.877229|36.858105| |5.489510|12.343196|8.696826|13.460726|36.858105| |7.934156|19.428455|8.610971|8.498464|14.669194|53.358707| |3.823855|7.196967|7.449655|13.095152|7.417364|7.121755|36.858105| |3.174985|5.676649|5.138520|7.893679|6.312055|6.062307|14.881758|53.358707| |2.657165|4.493948|4.010632|5.300541|4.352974|4.620407|8.676979|18.846709|36.858105| |2.632020|4.364433|4.020423|4.919820|3.831404|4.264760|7.810483|11.236915|14.219468|36.858105| |3.304868|5.644489|5.782497|6.772338|4.576450|5.154422|10.893548|10.173726|7.599695|11.056841|388.023441| |2.246480|3.677350|3.106582|3.897787|3.514970|3.865229|5.313060|10.436928|12.823291|7.663090|34.257930|36.858105| |1.998907|3.193435|2.675911|3.205428|2.895537|3.299899|4.173620|7.222112|8.040374|6.616907|29.714234|15.813531|73.516695| |2.227175|3.647214|2.976493|3.769151|3.642413|3.975501|4.757200|9.485910|8.025286|5.252851|27.983561|14.226163|15.170075|53.358707| |1.934420|3.083928|2.457264|2.978280|2.948895|3.352912|3.541973|6.315581|5.211484|3.961177|22.003719|8.160041|12.751430|18.870036|53.358707| |1.870911|2.956002|2.295710|2.750733|2.835728|3.272482|3.112132|5.347211|4.050483|3.201217|18.963085|5.374523|8.498003|11.120992|19.476641|36.858105| |2.004162|3.186346|2.433542|2.942807|3.152551|3.616501|3.228013|5.526378|3.895062|3.065346|18.908063|4.734394|7.156134|9.646627|11.567253|15.881925|73.516695| |1.632734|2.527182|1.947250|2.265084|2.323019|2.760221|2.518339|4.124927|3.176925|2.658322|15.966475|4.063900|7.022175|7.111466|11.000349|12.782883|14.356338|36.858105| |1.517145|2.330184|1.807940|2.076849|2.089852|2.505020|2.327938|3.752401|2.984874|2.569467|15.243894|3.848633|7.101112|6.204957|9.244305|7.682817|9.575061|15.061892|53.358707| |1.384704|2.100971|1.612874|1.824521|1.850298|2.254732|2.004459|3.152151|2.459691|2.168567|13.215279|3.014633|5.534526|4.709088|6.270443|5.323396|7.616915|9.019582|18.917666|53.358707| |1.403926|2.127463|1.615827|1.828424|1.885909|2.306723|1.978012|3.103285|2.357879|2.064018|12.815442|2.824477|5.010351|4.522877|5.853863|5.422429|8.318950|9.128872|12.239737|20.317824|36.858105| |1.550027|2.373616|1.800115|2.066611|2.157617|2.607295|2.236350|3.572661|2.670597|2.279401|14.138429|3.225675|5.524626|5.447865|7.246181|7.814589|12.153733|14.299325|12.005441|11.977318|14.252273|73.516695| |1.300172|1.948862|1.465662|1.637266|1.700091|2.110666|1.742162|2.681512|2.010181|1.787941|11.333850|2.330489|4.119164|3.645558|4.435494|3.946295|6.539591|5.460444|7.281852|10.494852|13.005024|13.984424|36.858105| |1.193337|1.775992|1.337858|1.480162|1.523423|1.905090|1.575030|2.396593|1.812357|1.638591|10.411892|2.083911|3.746219|3.169047|3.782074|3.187290|5.240617|4.195085|6.070426|8.798405|7.730707|9.213125|13.685930|36.858105| |1.119152|1.652980|1.237402|1.357462|1.402202|1.770565|1.429723|2.150810|1.612740|1.470695|9.471452|1.819985|3.255278|2.739996|3.177260|2.643152|4.472387|3.274210|4.598369|5.993159|5.103231|7.026986|7.942152|13.790666|36.858105| |1.128883|1.663072|1.235634|1.353169|1.411352|1.791003|1.411092|2.115438|1.565638|1.424152|9.268473|1.746787|3.082258|2.647383|3.025048|2.549176|4.443394|3.062080|4.108263|5.065296|4.501128|6.724887|6.883402|7.940178|13.726907|36.858105| |1.217475|1.801553|1.333560|1.469291|1.547425|1.957470|1.526740|2.302433|1.687095|1.518319|9.896838|1.883518|3.278727|2.904863|3.327268|2.887968|5.149820|3.459612|4.425993|5.330666|5.086018|8.032539|7.940491|6.861464|7.926273|13.754463|36.858105| |1.315498|1.965436|1.462688|1.629684|1.716424|2.145522|1.708654|2.613641|1.920876|1.705971|10.990003|2.182045|3.783579|3.434813|4.046016|3.650946|6.447862|4.613675|5.692506|7.025795|7.682193|11.957892|13.709481|7.900473|6.862134|7.940316|13.760846|36.858105| |17.620661|12.483304|5.981203|4.587928|4.950362|9.599981|3.432673|3.990152|2.473674|2.432205|21.143763|2.124689|3.373873|2.891754|2.535023|1.815588|3.469098|1.592136|2.011338|1.843991|1.378298|2.703021|1.281939|1.176880|1.106854|1.119580|1.208304|1.301833|0.500000| |17.620637|12.483205|5.981350|4.587959|4.950286|9.599582|3.432704|3.990142|2.473681|2.432234|21.144303|2.124684|3.373870|2.891727|2.534992|1.815638|3.469326|1.592168|2.011335|1.844003|1.378336|2.703133|1.281988|1.176912|1.106891|1.119636|1.208380|1.301911|0.300069|0.500000| |17.629412|12.550229|7.262492|4.845480|4.577435|7.896438|3.680109|4.101657|2.587211|2.633837|24.059041|2.175858|3.480556|2.885850|2.512416|1.768613|3.326134|1.553653|1.982239|1.810100|1.339906|2.611934|1.240561|1.144756|1.073755|1.078906|1.157484|1.248519|0.299797|0.299797|0.500000| 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|2.428467|4.044978|3.261439|4.262017|4.294869|4.544010|5.222141|10.855402|7.410641|4.873287|28.166132|9.188908|10.770883|26.039120|12.790961|7.672620|14.356907|4.820235|5.491540|4.341778|3.177149|6.952483|2.614327|2.251969|1.968543|1.930120|2.142377|2.525851|0.064379|0.064378|0.063289|0.080580|0.140589|0.114707|0.500000| |1.802740|2.842271|2.276655|2.705524|2.628186|3.036896|3.231317|5.559492|4.836634|3.881220|21.087093|7.712777|14.706203|12.831699|25.990109|9.195489|10.743204|7.466922|10.320597|6.680806|4.274230|8.732763|3.218504|2.815621|2.346171|2.193496|2.367249|2.853818|0.048201|0.048200|0.048233|0.059361|0.079705|0.105480|0.183774|0.500000| |1.175981|1.751250|1.327286|1.467659|1.496573|1.867384|1.574111|2.395952|1.835145|1.668364|10.511892|2.126976|3.885402|3.193212|3.837927|3.145322|5.040257|4.168876|6.471415|9.830972|7.168568|8.493630|8.919450|17.744694|8.903575|5.640809|4.948214|5.636813|0.032149|0.032150|0.031458|0.035097|0.044764|0.046103|0.062122|0.081271|0.500000| 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