Version2.0 2020-07-31T13:22:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1nnc(s1)NC(=O)[C@H](C)Sc2nnc(n2CC(C)C)c3ccncc3 C09224932 RHF 6-31G(d) (6D,7F) CCc1nnc(s1)NC(=O)[C@H](C)Sc2nnc(n2CC(C)C)c3ccncc3 C01[X(C18H23N7O1S2)] 147 C1 474 CCc1nnc(s1)NC(=O)[C@@H](Sc1nnc(n1CC(C)C)c1ccncc1)C CCc1nnc(s1)NC(=O)[C@@H](Sc1nnc(n1CC(C)C)c1ccncc1)C CCc1sc(NC(=O)[C@H](C)Sc2nnc(n2CC(C)C)c3ccncc3)nn1 InChIKey=IITZIGMLRHQYTO-LBPRGKRZSA-N InChI=1S/C18H23N7OS2/c1-5-14-21-23-17(28-14)20-16(26)12(4)27-18-24-22-15(25(18)10-11(2)3)13-6-8-19-9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,20,23,26)/t12-/m0/s1 InChI=1/C18H23N7OS2/c1-5-14-21-23-17(28-14)20-16(26)12(4)27-18-24-22-15(25(18)10-11(2)3)13-6-8-19-9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,20,23,26)/t12-/m0/s1/f/h20H CCc1nnc(s1)NC(=O)[C@H](C)Sc2nnc(n2CC(C)C)c3ccncc3 C01[X(C18H23N7O1S2)] 147 C01 474 CCc1nnc(s1)NC(=O)[C@@H](Sc1nnc(n1CC(C)C)c1ccncc1)C CCC1=NN=[C](S1)NC(=O)[C@@H](S[C]1[N][N]=C(N1CC(C)C)[C]1[CH][CH][N][CH][CH]1)C CCc1sc(NC(=O)[C@H](C)S[C]2[N]N=C([C]3[CH][CH][N][CH][CH]3)N2CC(C)C)nn1 InChIKey=IITZIGMLRHQYTO-LBPRGKRZSA-N InChI=1S/C18H23N7OS2/c1-5-14-21-23-17(28-14)20-16(26)12(4)27-18-24-22-15(25(18)10-11(2)3)13-6-8-19-9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,20,23,26)/t12-/m0/s1 InChI=1/C18H23N7OS2/c1-5-14-21-23-17(28-14)20-16(26)12(4)27-18-24-22-15(25(18)10-11(2)3)13-6-8-19-9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,20,23,26)/t12-/m0/s1/f/h20H 2811.0673312241 -1946.0193946 1-A 21252.1381 110 364 474 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99270 -91.98010 -20.56743 -15.64955 -15.63872 -15.59703 -15.59225 -15.58667 -15.58454 -15.57628 -11.39093 -11.35851 -11.33964 -11.31853 -11.30775 -11.30009 -11.29675 -11.28529 -11.28336 -11.28119 -11.25692 -11.25225 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12.00000 12.00000 14.00307 12.00000 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 1.00783 4042.2134 35938.5789 37332.3617 0.99998 -0.00496 -0.00260 0.00506 0.99928 0.03754 0.00241 -0.03755 0.99929 1 0.02143 0.00241 0.00232 0.44647 0.05022 0.04834 7.92 25.45 26.72 42.13 60.61 63.18 71.35 85.48 88.65 104.96 121.92 132.91 167.21 175.22 208.14 248.74 291.74 311.96 334.34 345.78 365.14 380.00 384.41 410.41 411.51 443.95 462.22 471.97 481.68 542.60 584.72 599.64 635.33 636.72 654.54 670.58 693.07 770.37 808.70 856.42 881.24 926.03 988.97 998.45 1010.86 1051.48 1053.84 1087.78 1122.52 1128.70 1148.16 1172.21 1184.22 1206.05 1211.34 1237.49 1262.82 1274.73 1355.13 1411.96 1424.30 1461.64 1475.48 1483.68 1490.06 1511.43 1553.92 1572.75 1574.07 1583.75 1624.91 1668.43 1680.40 1684.50 1699.36 1711.58 1713.28 1740.94 1771.78 1785.79 1800.85 1804.54 1839.28 1847.30 1879.78 1905.48 1944.07 1957.07 2035.03 2036.02 2060.49 2085.51 2106.37 2120.64 2152.38 2163.05 2166.50 2203.19 2225.06 2242.72 2244.23 2248.85 2251.70 2263.57 2273.48 2339.21 2347.32 2350.28 2357.84 2360.39 2361.88 2370.50 2371.83 2373.30 2373.53 2385.37 2408.19 2415.28 2509.68 2525.46 2551.25 2558.38 2625.26 2837.27 4601.11 4612.54 4620.56 4629.32 4635.85 4639.01 4685.93 4691.31 4703.10 4705.11 4715.06 4718.77 4724.27 4734.28 4740.72 4771.22 4792.07 4793.39 4848.34 4857.36 4882.50 4909.89 5551.84 0.438520 0.465227 0.466172 0.374957 -1945.580875 -1945.554167 -1945.553223 -1945.644437 3.059333D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE CCc1nnc(s1)NC(=O)[C@H](C)Sc2nnc(n2CC(C)C)c3ccncc3 C09224932 RHF 6-31G(d) (6D,10F) C1 417.140552 |X|Y|Z| 41.213757 29.987061 136.580849 55.265653 20 6 7 16 11 7 2 |36.858105| |12.429922|36.858105| |7.518273|12.682820|36.858105| |5.511384|7.797187|14.995722|53.358707| |4.195342|5.230862|8.635479|18.994896|53.358707| |4.119981|4.946313|8.060714|11.814786|20.390474|36.858105| |5.471998|6.662367|10.897412|10.212499|10.204947|10.995819|388.023441| |3.222197|3.652110|5.093632|7.414924|11.281255|13.772594|48.831422|53.358707| |2.913177|3.187849|4.140938|5.589232|7.249622|7.791331|42.302133|19.038255|36.858105| |3.086424|3.327742|4.211948|5.310407|6.349356|6.751959|47.256227|11.544856|15.927997|73.516695| |2.380333|2.556074|3.154663|4.380467|5.506099|5.068095|28.730468|10.684785|12.541868|14.190520|36.858105| |2.268929|2.466114|3.046857|4.378687|5.620219|4.889646|26.296344|10.289452|8.836962|10.476933|17.656143|0.500000| |2.270220|2.353049|2.832540|3.913450|4.754066|4.190654|25.046151|7.800063|7.626399|10.887220|12.433490|0.245746|36.858105| |2.103858|2.260449|2.678593|3.618814|4.281706|3.803395|24.093647|6.786631|7.084111|11.430965|10.404139|0.222525|6.789259|388.023441| |1.807331|1.934279|2.253096|3.122478|3.668183|3.069424|19.043641|5.300325|4.729936|7.374291|6.986637|0.198747|5.591962|76.883915|36.858105| |1.766603|1.889460|2.208702|3.126123|3.715064|3.028944|18.186352|5.263141|4.398390|6.579989|6.550081|0.217433|5.598880|49.708739|14.838205|53.358707| |1.570358|1.671169|1.916702|2.710687|3.146467|2.504031|15.413616|4.145464|3.350369|5.233727|4.469464|0.140581|4.123249|35.148074|8.939383|19.066830|53.358707| |1.507593|1.601445|1.817491|2.534452|2.896096|2.321407|14.707547|3.770305|3.107675|5.031790|3.997385|0.118139|3.668666|35.198057|8.909048|12.131980|20.215580|36.858105| |1.622542|1.727711|1.970403|2.712061|3.104791|2.548800|16.350520|4.186134|3.607440|5.936234|4.708119|0.131838|4.124765|49.350029|14.015449|11.892644|11.892097|13.895003|53.358707| |1.574571|1.673303|1.881706|2.549227|2.861005|2.354824|15.668059|3.748326|3.240231|5.609402|3.904819|0.104721|3.453740|42.255241|7.548433|7.227109|7.197728|7.425958|17.728734|36.858105| |1.599215|1.722822|1.930664|2.608273|2.905531|2.381272|15.988428|3.719908|3.147184|5.503298|3.574544|0.097372|3.026979|37.428009|5.807613|5.990332|5.840032|5.419457|10.279756|12.403639|36.858105| |1.527761|1.634010|1.798790|2.396884|2.615806|2.136670|14.836527|3.240949|2.723180|4.937102|2.955503|0.078823|2.593032|29.174305|4.120358|4.500903|4.414204|3.927998|6.771990|7.642697|12.436512|36.858105| |1.490418|1.613669|1.800283|2.466531|2.740659|2.192667|14.499222|3.387862|2.747182|4.692353|3.099564|0.088286|2.650716|29.120482|4.876602|5.612285|5.874642|5.411468|8.460100|7.478081|12.451407|7.542526|36.858105| |1.351066|1.428106|1.596427|2.221135|2.493925|1.970042|12.705953|3.105897|2.506490|4.149396|3.052435|0.088970|2.887889|25.875035|5.312042|7.268863|10.655384|12.870220|10.195118|5.981262|4.685486|3.676456|5.090965|36.858105| |1.283636|1.362044|1.516127|2.125257|2.375570|1.847274|11.863573|2.874982|2.259462|3.724655|2.681528|0.079728|2.518273|21.743060|4.195718|6.043787|8.554906|7.684306|7.111830|4.435414|3.936503|3.185774|4.664247|13.734931|36.858105| |1.175190|1.240783|1.366702|1.909442|2.108670|1.629211|10.601554|2.493367|1.946525|3.252405|2.254264|0.066061|2.152639|18.035172|3.258943|4.597760|5.956147|5.092990|5.359503|3.622740|3.299260|2.842232|3.865896|7.997573|13.763486|36.858105| |1.129363|1.184760|1.297593|1.800279|1.975488|1.532393|10.096258|2.332155|1.835572|3.105777|2.111982|0.060751|2.049179|17.032514|2.996812|4.112202|5.125597|4.469712|4.973865|3.524245|3.137153|2.811329|3.514375|6.846287|7.986465|14.424126|53.358707| |1.172746|1.225910|1.345210|1.855879|2.040432|1.598339|10.581941|2.447280|1.956825|3.330710|2.274862|0.064487|2.228578|18.753726|3.326718|4.441598|5.501656|5.062032|5.731437|4.142859|3.467545|3.117333|3.686650|7.990905|7.055319|8.436191|19.649950|36.858105| |1.280329|1.341470|1.485502|2.048547|2.274579|1.800456|11.835199|2.801597|2.276671|3.850515|2.718604|0.076878|2.649759|23.116014|4.352637|5.686369|7.301599|7.578064|8.122341|5.595685|4.249987|3.614635|4.344526|13.720459|8.011121|7.059791|10.876952|13.760284|36.858105| |17.570498|8.786070|6.836010|7.654348|5.869365|4.093915|35.369330|4.393179|2.873316|5.289254|2.375958|0.063337|2.302805|14.648881|1.789185|2.406329|2.139712|1.498096|2.178546|1.539276|1.550189|1.471643|1.450607|1.342242|1.277113|1.169108|1.527728|1.164285|1.270550|0.500000| |17.557482|8.736138|6.736235|6.627097|5.435332|4.174584|42.481663|4.525026|3.100263|6.025666|2.504429|0.065127|2.406361|15.813809|1.880835|2.478918|2.194217|1.554688|2.295701|1.644742|1.663045|1.595653|1.533112|1.389467|1.310872|1.199000|1.574032|1.207209|1.322245|0.301255|0.500000| |17.564287|8.818365|5.501549|5.960532|4.692594|3.365969|30.366318|3.722848|2.514336|4.731960|2.103962|0.055970|2.014817|13.484049|1.647984|2.191396|1.967610|1.394697|2.035566|1.460515|1.487948|1.432895|1.393051|1.260214|1.201546|1.106232|1.450433|1.104325|1.199010|0.301155|0.301782|0.500000| |8.816995|17.597231|9.137350|10.302454|6.711364|4.348895|36.429196|4.500183|2.852742|5.158838|2.350291|0.064094|2.167775|14.813092|1.819435|2.442660|2.178192|1.528725|2.223162|1.576628|1.626914|1.540107|1.542183|1.370829|1.317410|1.203486|1.560145|1.179709|1.284857|0.210916|0.172390|0.212476|0.500000| |8.824285|17.543529|8.961364|8.167625|6.099263|4.454387|44.437090|4.647522|3.076287|5.836500|2.475536|0.065994|2.253903|16.026166|1.916795|2.519841|2.236710|1.589557|2.348816|1.690932|1.759461|1.684389|1.643195|1.421691|1.355076|1.236583|1.609969|1.224671|1.338669|0.172902|0.209958|0.212734|0.302646|0.500000| |2.907763|3.282953|4.429421|6.874819|10.693025|9.505988|37.313042|26.003264|9.269801|10.820811|7.456502|0.237170|5.578223|33.219341|3.963518|5.646258|4.425191|2.874142|4.229195|2.712635|2.677921|2.300807|2.496310|2.358040|2.205610|1.901153|2.397185|1.834590|2.098641|0.082218|0.081657|0.069598|0.085260|0.084737|0.500000| |2.387007|2.455604|2.983986|4.200178|5.174516|4.465139|25.734827|8.195074|6.941174|9.748149|8.821286|0.211978|17.541117|35.998058|4.427085|6.375043|4.926533|3.172857|4.661406|2.911936|2.619664|2.276532|2.356738|2.573383|2.301562|1.990157|2.571398|2.027269|2.362992|0.068423|0.069804|0.058431|0.063101|0.064195|0.169117|0.500000| |2.013600|2.083560|2.458191|3.420809|4.081408|3.455119|20.975069|6.136309|5.542295|8.301114|8.845350|0.214438|17.621748|45.056475|6.254224|9.069228|6.652528|4.227502|6.278183|3.688023|3.104330|2.626087|2.743368|3.264993|2.794570|2.364894|3.064620|2.470801|2.985223|0.056783|0.058826|0.050265|0.053957|0.055711|0.127460|0.301534|0.500000| |2.311791|2.356587|2.794837|3.753338|4.419738|3.943158|25.283130|6.872206|6.963989|11.606789|8.800134|0.173428|17.601605|45.110572|4.865411|6.199509|4.843321|3.321673|5.195376|3.368074|2.945416|2.597514|2.526644|2.686188|2.330001|2.022718|2.660577|2.144230|2.533335|0.064721|0.069245|0.057068|0.059635|0.063116|0.128912|0.300192|0.299554|0.500000| |1.635063|1.724680|1.937416|2.595282|2.902619|2.421744|16.400421|3.850574|3.424706|6.104960|4.091438|0.104645|3.698611|46.333882|6.933134|6.580657|6.175014|5.768148|12.565499|17.591308|8.806633|7.115229|5.472348|4.728098|3.630610|3.076885|4.166209|3.612469|4.697701|0.044300|0.047858|0.042055|0.044790|0.048482|0.075942|0.085036|0.108338|0.103895|0.500000| |1.447536|1.528750|1.701268|2.308409|2.565789|2.083300|13.945803|3.262631|2.757781|4.789870|3.265245|0.088620|3.007411|32.077196|5.699982|6.134317|6.616301|7.063519|12.573856|17.655519|8.846795|6.933746|6.849666|6.831526|4.860370|4.091078|5.641637|5.139903|7.204988|0.039405|0.041902|0.037513|0.040208|0.042880|0.066037|0.071913|0.090346|0.081901|0.303831|0.500000| |1.751822|1.906767|2.161715|2.912469|3.272433|2.721493|18.198083|4.295311|3.687636|6.449462|4.123717|0.111394|3.315609|45.616017|6.278274|6.303496|5.724922|4.932717|9.438681|8.902465|17.546119|8.928121|8.919822|4.045548|3.491041|2.918663|3.731556|2.978568|3.600925|0.046966|0.050667|0.045005|0.049759|0.054249|0.084910|0.079254|0.091947|0.089188|0.212511|0.174472|0.500000| |1.409459|1.496911|1.636284|2.188108|2.376794|1.921495|13.325274|2.898951|2.406883|4.337371|2.630415|0.070723|2.372730|24.922789|3.681577|4.151743|4.219042|3.816807|6.237870|6.896356|8.757191|17.524635|6.811525|3.796389|3.292443|3.020981|4.176752|3.446303|3.906499|0.037865|0.040808|0.036878|0.039369|0.042716|0.057640|0.058331|0.067690|0.066042|0.174377|0.205543|0.173565|0.500000| |1.526334|1.643820|1.798359|2.391450|2.588035|2.100041|14.700470|3.134894|2.586895|4.707116|2.729260|0.073434|2.374851|25.854132|3.566021|4.025296|3.930092|3.376987|5.561899|5.526020|8.796068|17.567040|6.906669|3.189864|2.881297|2.605401|3.471389|2.747795|3.089068|0.040640|0.044120|0.039917|0.043156|0.047408|0.061745|0.058780|0.065976|0.065882|0.143795|0.141211|0.213804|0.301917|0.500000| |1.588582|1.688286|1.855358|2.445781|2.660187|2.197682|15.529557|3.325066|2.847349|5.296828|3.052449|0.079248|2.705675|30.628229|4.030857|4.350370|4.155902|3.615741|6.343595|6.978411|8.742034|17.545490|5.476188|3.317295|2.843869|2.551304|3.474189|2.862607|3.326503|0.042374|0.046467|0.041340|0.043869|0.048465|0.064620|0.065474|0.075328|0.076960|0.214974|0.170933|0.213319|0.301030|0.302027|0.500000| |1.519213|1.651079|1.858826|2.577963|2.899344|2.305982|14.889997|3.612789|2.894169|4.812513|3.339473|0.098307|2.818280|30.486252|5.515697|6.624547|7.112356|6.425015|9.307377|6.740565|8.737393|5.474329|17.568781|5.722855|5.433013|4.206425|4.942718|3.721446|4.454667|0.041287|0.043213|0.039299|0.043995|0.046373|0.075293|0.069848|0.081724|0.072947|0.138450|0.167488|0.213105|0.139043|0.141136|0.122298|0.500000| |1.488593|1.622624|1.799367|2.460234|2.708521|2.152718|14.366760|3.266853|2.606764|4.491492|2.841244|0.080916|2.418585|25.811922|4.025246|4.765418|4.862319|4.193717|6.396004|5.466329|8.818917|6.929878|17.558725|3.994881|3.846437|3.331644|4.144384|3.117732|3.512446|0.040054|0.042389|0.038788|0.043205|0.046203|0.066602|0.060550|0.068355|0.064353|0.123026|0.140400|0.213840|0.169847|0.208642|0.141337|0.302624|0.500000| |1.378931|1.480716|1.637675|2.243364|2.473940|1.964124|13.071344|3.008218|2.424971|4.163107|2.736294|0.077679|2.419883|24.901665|4.221457|5.025992|5.519715|5.228011|7.561048|6.776443|8.761588|6.802109|17.532179|5.555530|5.171630|4.462072|5.620621|4.321435|4.945528|0.037385|0.039390|0.035960|0.039419|0.041807|0.061732|0.060171|0.070427|0.064492|0.139698|0.202817|0.173483|0.200936|0.169032|0.139048|0.301151|0.301673|0.500000| |1.320054|1.409611|1.576418|2.227920|2.504217|1.933496|12.257261|3.016950|2.336367|3.801927|2.768709|0.084302|2.554215|21.930308|4.232871|6.367125|9.004733|7.079164|6.729173|4.077707|3.794690|3.025173|4.614454|8.890032|17.757464|8.894268|7.750858|5.050274|5.667596|0.036528|0.037276|0.034269|0.038011|0.038875|0.065074|0.065454|0.078091|0.064735|0.093599|0.117199|0.096779|0.084627|0.077574|0.075043|0.159033|0.108465|0.134380|0.500000| |1.130024|1.194795|1.311389|1.838542|2.021956|1.548708|10.072703|2.350082|1.811426|3.024793|2.069012|0.060967|1.971567|16.236818|2.856419|4.072775|5.109742|4.130878|4.519030|3.079453|2.909013|2.545974|3.446235|5.666324|8.918470|17.713617|12.717705|5.921688|5.048407|0.031254|0.031899|0.029622|0.032337|0.033065|0.049955|0.051223|0.059576|0.051414|0.073899|0.094007|0.072852|0.074616|0.066210|0.063641|0.104416|0.085511|0.108538|0.214074|0.500000| |1.126157|1.171155|1.277717|1.754760|1.916932|1.501827|10.042716|2.281849|1.826623|3.140889|2.098254|0.058788|2.080287|17.210091|2.940043|3.882051|4.612071|4.101917|4.933474|3.696846|3.122186|2.926462|3.221887|5.662839|5.045871|5.920123|12.718315|17.710416|8.916912|0.031041|0.032264|0.029537|0.031281|0.032538|0.047226|0.052740|0.063690|0.056321|0.093087|0.126936|0.075034|0.091092|0.071870|0.075974|0.088217|0.077419|0.103801|0.109176|0.129954|0.500000| |1.312152|1.367774|1.514273|2.074442|2.301183|1.837698|12.182275|2.865393|2.366300|4.045348|2.837588|0.078407|2.814831|24.598416|4.518447|5.662154|6.809370|6.897241|8.454358|6.122558|4.317393|3.764930|4.075296|8.845170|5.657897|5.052099|7.766022|8.926899|17.736227|0.036137|0.037848|0.034095|0.036209|0.037936|0.059027|0.068799|0.088596|0.076017|0.151328|0.225834|0.101921|0.112980|0.087396|0.099427|0.112700|0.092304|0.124756|0.123789|0.109215|0.215219|0.500000| 1944.329547 -10201.102555 3706.221730 -206.535686 -4757.086964 2811.067534 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