Version2.4 2021-04-27T09:09:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN(CCC[NH3+])S(=O)(=O)NCC(=O)N C42524846 RHF 6-31G(d) (6D,7F) CN(CCC[NH3+])S(=O)(=O)NCC(=O)N C01[X(C6H17N4O3S1)] 87 C1 248 [NH3+]CCCN(S(=O)(=O)NCC(=O)N)C [NH3+]CCCN(S(=O)(=O)NCC(=O)N)C CN(CCC[NH3+])[S](=O)(=O)NCC(N)=O InChIKey=JXVMQSZOCKPNBO-UHFFFAOYSA-O InChI=1S/C6H16N4O3S/c1-10(4-2-3-7)14(12,13)9-5-6(8)11/h9H,2-5,7H2,1H3,(H2,8,11)/p+1 InChI=1/C6H16N4O3S/c1-10(4-2-3-7)14(12,13)9-5-6(8)11/h9H,2-5,7H2,1H3,(H2,8,11)/p+1/fC6H17N4O3S/h7H,8H2/q+1 CN(CCC[NH3+])S(=O)(=O)NCC(=O)N C01[X(C6H17N4O3S1)] 87 C01 248 [NH3+]CCCN(S(=O)(=O)NCC(=O)N)C [NH3]CCCN([S@]([O])(=O)NC[C]([NH2])=O)C CN(CCC[NH3])[S]([O])(=O)NCC(N)=O InChIKey=NCJNYPIQHWFYLH-UHFFFAOYSA-N InChI=1S/C6H17N4O3S/c1-10(4-2-3-7)14(12,13)9-5-6(8)11/h9H,2-5H2,1,7H3,(H2,8,11) InChI=1/C6H17N4O3S/c1-10(4-2-3-7)14(12,13)9-5-6(8)11/h9H,2-5H2,1,7H3,(H2,8,11)/f/h8H2 1204.2569501606 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2150.26 2175.56 2195.38 2234.23 2264.74 2316.68 2326.04 2331.82 2353.20 2364.18 2372.32 2377.74 2383.55 2492.65 2594.00 2638.43 2669.10 2844.81 4633.59 4649.45 4666.22 4694.99 4720.49 4738.05 4738.88 4762.92 4806.05 4825.54 4830.36 4839.28 5299.48 5368.55 5394.15 5509.74 5694.45 0.287267 0.302781 0.303725 0.243158 -1076.446506 -1076.430992 -1076.430048 -1076.490615 2.031427D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE CN(CCC[NH3+])S(=O)(=O)NCC(=O)N C42524846 RHF 6-31G(d) (6D,10F) C1 225.102137 |X|Y|Z| 18.947968 23.108588 54.586368 28.805368 0 |36.858105| |12.993569|53.358707| |7.619449|17.675573|36.858105| |5.821386|10.045551|12.346678|36.858105| |4.397053|7.589846|7.233708|12.376454|36.858105| |4.296774|6.885284|5.393091|7.485539|12.623273|53.358707| |3.556428|5.642821|4.365266|5.574084|9.107092|25.676019|0.500000| |4.148055|6.144724|4.778482|6.818610|9.069084|25.695202|0.325575|0.500000| |4.971940|8.087562|5.646151|6.828167|8.981551|25.236184|0.322504|0.321590|0.500000| |7.219648|15.915562|7.190037|5.615203|5.405703|7.524365|0.131720|0.128598|0.201209|388.023441| |5.017120|10.593367|6.808021|5.449241|5.849436|7.397741|0.137614|0.120420|0.179117|94.699606|73.516695| |6.314761|10.280310|5.561411|5.306969|5.513581|9.368435|0.160800|0.161923|0.301109|93.430332|13.845641|73.516695| |6.212501|10.162916|4.924736|3.920398|3.718665|5.234523|0.096713|0.095268|0.130972|84.659777|13.314879|13.926280|53.358707| |4.803469|7.809463|4.285937|3.347967|3.170161|4.257761|0.080608|0.078057|0.100599|50.811473|11.141865|8.930819|17.823623|36.858105| |3.716059|5.504206|3.213189|2.679792|2.595534|3.588635|0.069491|0.067064|0.083801|34.891254|7.866608|7.207794|10.828749|12.471390|36.858105| |3.540913|5.072005|2.964259|2.562211|2.521363|3.602098|0.070279|0.067828|0.085025|33.170375|7.242261|7.464021|10.017235|8.030571|15.899382|73.516695| |3.109796|4.554168|2.798978|2.350669|2.269921|3.081922|0.060145|0.058074|0.070157|26.920616|6.419080|5.665521|7.167370|7.863594|14.221773|15.087313|53.358707| |17.626695|12.516611|7.115300|5.351695|3.920118|4.988150|0.085946|0.099682|0.111943|38.435234|7.512287|8.333139|6.699186|4.234704|3.347026|5.563323|3.969815|0.500000| |17.662259|12.394893|5.599817|4.472700|3.690872|5.107564|0.089286|0.100424|0.122624|49.229926|8.334379|10.937101|9.981853|5.448568|4.306474|7.388493|4.769302|0.302085|0.500000| |17.570108|12.161978|6.625493|6.122431|4.640914|6.512820|0.107167|0.134840|0.153494|44.262765|7.982044|11.529874|6.983947|3.950034|3.223805|5.649876|3.702736|0.299452|0.300928|0.500000| |5.644409|12.481414|17.659899|8.798400|6.835803|6.707570|0.117006|0.117339|0.140885|48.199532|13.994798|8.868830|6.493058|4.426058|3.273476|5.265582|3.936388|0.149055|0.128125|0.136707|0.500000| |7.340797|12.733151|17.621238|8.933150|5.451586|5.819954|0.099238|0.111021|0.121864|38.509793|8.991718|7.833178|5.771492|3.871217|2.976179|4.848534|3.618313|0.228676|0.149304|0.173327|0.304501|0.500000| |4.707700|7.577675|9.009049|17.568759|9.019434|7.735141|0.128376|0.151292|0.139922|30.914344|7.822332|7.250388|4.462942|2.925953|2.387634|4.036289|2.915962|0.129479|0.103985|0.135108|0.208774|0.231309|0.500000| |6.390166|9.303845|8.736677|17.530870|8.769637|9.930435|0.147430|0.212403|0.190123|36.924257|8.201531|9.533641|5.153194|3.157258|2.585069|4.469645|3.073420|0.160635|0.133141|0.212347|0.172729|0.207311|0.306330|0.500000| |4.113790|7.528089|7.010198|8.705283|17.659954|12.432755|0.224642|0.179990|0.216891|41.372924|13.070240|9.725127|5.367245|3.438579|2.775148|4.734094|3.304730|0.102097|0.098739|0.114465|0.214648|0.143887|0.194992|0.174434|0.500000| |3.620587|5.863620|5.495370|8.787457|17.641357|12.486238|0.222843|0.222490|0.179015|29.434039|7.975140|7.583006|4.181031|2.697286|2.267371|3.928810|2.747905|0.092928|0.086099|0.106926|0.148429|0.126963|0.234163|0.196049|0.301293|0.500000| |5.188843|7.715690|4.055808|3.457269|3.386842|4.991301|0.094185|0.092073|0.125819|61.353167|10.724560|13.648917|25.764208|9.173002|8.005148|16.260831|6.979979|0.115876|0.173064|0.128120|0.108588|0.098542|0.081149|0.094898|0.098541|0.079079|0.500000| |5.128256|8.024392|4.434696|3.346519|3.040326|3.979378|0.074476|0.074089|0.092120|43.349576|9.481452|7.787823|12.383152|17.598150|8.820985|10.849967|9.731479|0.132286|0.161977|0.112432|0.125706|0.116627|0.082560|0.087933|0.090129|0.072498|0.185253|0.500000| |4.191577|7.238392|4.302681|3.371048|3.285613|4.312315|0.082904|0.077660|0.100215|48.284816|12.885611|8.376198|12.295804|17.571375|8.896330|11.238705|9.411934|0.104600|0.123569|0.098374|0.131216|0.106032|0.082576|0.085748|0.102574|0.077790|0.193424|0.300561|0.500000| |3.057646|4.539701|2.850959|2.360880|2.259274|3.005200|0.058510|0.056568|0.067633|25.846042|6.341111|5.326678|6.516213|7.347735|9.251886|10.782424|26.087429|0.081359|0.093688|0.073617|0.083054|0.076135|0.060375|0.062375|0.067453|0.056015|0.123174|0.207762|0.194218|0.500000| |2.734117|3.922972|2.453515|2.109425|2.053819|2.815571|0.055391|0.053468|0.063695|23.067065|5.514534|5.054625|5.887183|5.699507|9.454614|13.587516|26.021820|0.071549|0.085278|0.067806|0.069977|0.065039|0.053746|0.056723|0.060632|0.051259|0.122353|0.145994|0.144103|0.309671|0.500000| 1075.084531 -4929.214202 1686.687176 -113.548315 -2280.990809 1204.257037 -1076.733772 2.001534 BCC0000000000000 42125DD399FFFFFE 41A36DD543B3D5AD 0 0 0