Version2.4 2021-05-06T19:27:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 17-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)C(=O)CS[C@@H]2NN[C@H](N2N)[C@@H]3C=C(N=N3)C C38752894 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)C(=O)CS[C@@H]2NN[C@H](N2N)[C@@H]3C=C(N=N3)C C01[X(C15H20N6O1S1)] 123 C1 389 NN1[C@@H](NN[C@H]1[C@H]1N=NC(=C1)C)SCC(=O)c1ccc(cc1)C NN1[C@@H](NN[C@H]1[C@H]1N=NC(=C1)C)SCC(=O)c1ccc(cc1)C Cc1ccc(cc1)C(=O)CS[C@@H]2NN[C@@H]([C@@H]3C=C(C)N=N3)N2N InChIKey=WXPXGQSPDALDES-NWANDNLSSA-N InChI=1S/C15H20N6OS/c1-9-3-5-11(6-4-9)13(22)8-23-15-20-19-14(21(15)16)12-7-10(2)17-18-12/h3-7,12,14-15,19-20H,8,16H2,1-2H3/t12-,14+,15+/m0/s1 InChI=1/C15H20N6OS/c1-9-3-5-11(6-4-9)13(22)8-23-15-20-19-14(21(15)16)12-7-10(2)17-18-12/h3-7,12,14-15,19-20H,8,16H2,1-2H3/t12-,14+,15+/m0/s1 Cc1ccc(cc1)C(=O)CS[C@@H]2NN[C@H](N2N)[C@@H]3C=C(N=N3)C C01[X(C15H20N6O1S1)] 123 C01 389 NN1[C@@H](NN[C@H]1[C@H]1N=NC(=C1)C)SCC(=O)c1ccc(cc1)C NN1[C@@H](NN[C@H]1[C@H]1N=NC(=C1)C)SCC(=O)[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)C(=O)CS[C@@H]2NN[C@@H]([C@@H]3C=C(C)N=N3)N2N InChIKey=WXPXGQSPDALDES-NWANDNLSSA-N InChI=1S/C15H20N6OS/c1-9-3-5-11(6-4-9)13(22)8-23-15-20-19-14(21(15)16)12-7-10(2)17-18-12/h3-7,12,14-15,19-20H,8,16H2,1-2H3/t12-,14+,15+/m0/s1 InChI=1/C15H20N6OS/c1-9-3-5-11(6-4-9)13(22)8-23-15-20-19-14(21(15)16)12-7-10(2)17-18-12/h3-7,12,14-15,19-20H,8,16H2,1-2H3/t12-,14+,15+/m0/s1 1990.9991750409 -1378.5736701 1-A 12509.0553 88 301 389 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.94178 -20.56024 -15.62531 -15.62141 -15.59673 -15.59402 -15.59165 -15.57524 -11.34347 -11.31583 -11.30693 -11.27427 -11.26863 -11.26829 -11.25936 -11.25488 -11.24678 -11.24622 -11.24491 -11.24078 -11.23814 -11.23777 -11.23395 -8.95186 -6.63464 -6.63313 -6.63114 -1.40875 -1.40284 -1.36913 -1.26717 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Cc1ccc(cc1)C(=O)CS[C@@H]2NN[C@H](N2N)[C@@H]3C=C(N=N3)C C38752894 RHF 6-31G(d) (6D,10F) C1 332.141931 |X|Y|Z| 46.566165 23.599815 98.912319 47.724694 19 6 7 16 13 5 1 |36.858105| |12.617702|36.858105| |7.558694|13.657167|36.858105| |5.022331|7.895502|13.827596|36.858105| |4.414440|6.789881|7.909696|13.656751|36.858105| |5.008825|7.896585|6.901012|7.962479|13.727431|36.858105| |7.540933|13.737926|7.977089|6.898011|7.904338|13.740392|36.858105| |3.278020|4.428150|5.068089|7.680406|12.721835|7.498445|5.005489|36.858105| |2.943156|3.813816|4.587231|6.863367|8.118117|5.278004|4.005133|15.963818|73.516695| |2.841729|3.646093|3.814353|4.945251|7.365548|6.393525|4.363488|12.526878|14.299946|36.858105| |2.261301|2.751124|2.928683|3.646879|4.577147|3.992587|3.094539|6.927127|11.830789|10.499345|388.023441| |2.034685|2.404852|2.454685|2.887270|3.555637|3.419382|2.753490|4.572983|7.429794|6.812544|74.811529|36.858105| |1.840000|2.141806|2.203371|2.565061|3.044121|2.894459|2.398927|3.837360|6.569315|5.115848|58.105448|17.579709|0.500000| |1.988343|2.324088|2.325632|2.675101|3.278506|3.282893|2.688779|3.983065|6.347696|5.765453|49.150384|13.226365|0.257613|53.358707| |1.846696|2.117514|2.086890|2.341695|2.810326|2.892244|2.445431|3.248235|5.215411|4.378328|34.763420|8.690988|0.209378|18.261014|53.358707| |1.961478|2.258966|2.208137|2.472829|2.999326|3.137497|2.639560|3.420271|5.391751|4.618113|34.273381|8.152089|0.186467|11.242680|17.782352|36.858105| |2.104617|2.423972|2.319382|2.564814|3.146209|3.431448|2.897058|3.453803|5.300367|4.627375|30.735022|6.256042|0.140685|9.205968|12.206716|17.485777|0.500000| |2.104711|2.479097|2.479422|2.865094|3.549125|3.558915|2.885018|4.305394|6.764108|6.170452|49.320679|13.035414|0.251731|11.301174|11.313004|12.942722|0.253856|53.358707| |1.952715|2.269173|2.300269|2.639591|3.139013|3.068702|2.564751|3.756245|6.226278|4.768655|40.366342|8.040351|0.216800|7.383453|7.725148|7.805680|0.167693|18.030764|53.358707| |1.744934|1.966828|1.923568|2.116128|2.479168|2.577828|2.248061|2.757928|4.484886|3.446135|26.130395|5.428912|0.145867|7.166552|10.582588|12.418631|0.247660|10.172440|9.499919|36.858105| |1.652710|1.861478|1.846097|2.043358|2.366197|2.402336|2.095821|2.676187|4.451670|3.294368|26.509613|5.522787|0.162894|6.823936|9.372858|8.871367|0.175119|9.572379|10.534407|17.595315|0.500000| |1.613563|1.789475|1.733796|1.876046|2.165691|2.279820|2.035242|2.351888|3.841933|2.860828|21.193053|4.105790|0.111591|5.972579|8.789209|7.493639|0.188228|6.699894|6.150305|12.755708|0.245202|36.858105| |1.596390|1.751351|1.681396|1.795477|2.053480|2.187062|1.987894|2.179936|3.556621|2.584191|18.530821|3.373877|0.090712|4.763750|6.311944|5.616996|0.157817|5.591125|5.349140|8.439172|0.176933|14.414981|36.858105| |1.703430|1.877410|1.801577|1.926383|2.209588|2.356702|2.136409|2.337038|3.796447|2.754337|19.454194|3.478404|0.092331|4.636043|5.838474|5.757390|0.165077|6.146919|6.192527|8.590819|0.181096|8.470106|13.253666|53.358707| |1.796499|2.012010|1.950833|2.120983|2.466187|2.597102|2.299450|2.670132|4.324803|3.222488|23.199543|4.325117|0.114002|5.482956|6.962642|7.782637|0.205061|8.349879|8.746356|13.021993|0.255068|8.254588|8.683832|21.191516|53.358707| |1.480652|1.599212|1.526685|1.607938|1.811751|1.937945|1.798871|1.890356|3.102951|2.185764|15.489620|2.691862|0.072761|3.846871|4.818746|3.969979|0.114577|4.254039|4.095645|5.092354|0.119819|7.388746|12.765807|10.315909|7.280102|36.858105| |17.548526|8.855376|6.739242|4.609486|3.961735|4.294773|5.871573|3.037005|4.948605|2.631851|15.176760|1.912533|0.048349|2.562485|2.369892|1.823453|0.053952|2.652110|2.461047|1.625785|0.042973|1.512985|1.490511|2.144435|2.256368|1.388437|0.500000| |17.585568|8.834921|5.567561|4.170403|3.949103|4.741724|7.233294|3.020628|4.767329|2.723093|15.434670|1.998328|0.050103|2.688856|2.525182|1.976521|0.059577|2.840519|2.620047|1.763423|0.046035|1.644535|1.638057|2.375013|2.482388|1.528653|0.301590|0.500000| |17.547890|8.856498|6.721584|4.604621|3.962795|4.300812|5.885431|3.037626|4.951427|2.629133|15.204431|1.928480|0.048841|2.536602|2.373872|1.864625|0.055230|2.733271|2.578686|1.679122|0.044394|1.549425|1.540999|2.252918|2.373685|1.432030|0.302298|0.301626|0.500000| |7.022799|8.897804|17.701195|8.964082|5.637016|4.965280|5.660756|4.136543|7.067430|3.206602|18.436320|2.189897|0.055455|2.825686|2.555111|1.973669|0.057111|2.994918|2.822922|1.745491|0.046854|1.583851|1.540391|2.239604|2.411045|1.408776|0.191878|0.140614|0.190875|0.500000| 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|1.811232|2.056429|2.003405|2.215882|2.638654|2.768256|2.380842|2.961874|4.738866|3.876616|28.991084|6.168269|0.152273|13.011680|25.943827|9.171810|0.225710|8.216870|6.056796|6.547516|0.155043|6.497650|4.708412|5.607914|6.261013|3.714927|0.047604|0.050950|0.047303|0.050160|0.058532|0.089610|0.066091|0.113062|0.114566|0.233704|0.500000| |2.023330|2.375575|2.455714|2.872856|3.406992|3.210855|2.653805|4.224024|7.182971|5.212348|46.633813|7.625660|0.207052|6.728027|6.435160|5.848149|0.135831|13.287571|25.818049|5.112528|0.154811|3.657879|3.261637|5.063752|6.650314|2.602217|0.052049|0.054775|0.054734|0.061524|0.078842|0.096869|0.069218|0.163723|0.117271|0.124869|0.106206|0.500000| 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