Version2.2 2021-02-04T14:48:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(c(c1)[C@H]2C3=C(c4ccccc4O[C@H]3c5cccs5)Nc6n2ncn6)OC C02707413 RHF 6-31G(d) (6D,7F) COc1ccc(c(c1)[C@H]2C3=C(c4ccccc4O[C@H]3c5cccs5)Nc6n2ncn6)OC C01[X(C24H20N4O3S1)] 150 C1 524 COc1ccc(c(c1)[C@@H]1n2ncnc2NC2=C1[C@@H](Oc1c2cccc1)c1cccs1)OC COc1ccc(c(c1)[C@@H]1n2ncnc2NC2=C1[C@@H](Oc1c2cccc1)c1cccs1)OC COc1ccc(OC)c(c1)[C@@H]2n3ncnc3NC4=C2[C@@H](Oc5ccccc45)c6sccc6 InChIKey=BUSVAYFGAINJGG-GOTSBHOMSA-N InChI=1S/C24H20N4O3S/c1-29-14-9-10-17(30-2)16(12-14)22-20-21(27-24-25-13-26-28(22)24)15-6-3-4-7-18(15)31-23(20)19-8-5-11-32-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1 InChI=1/C24H20N4O3S/c1-29-14-9-10-17(30-2)16(12-14)22-20-21(27-24-25-13-26-28(22)24)15-6-3-4-7-18(15)31-23(20)19-8-5-11-32-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1/f/h27H COc1ccc(c(c1)[C@H]2C3=C(c4ccccc4O[C@H]3c5cccs5)Nc6n2ncn6)OC C01[X(C24H20N4O3S1)] 150 C01 524 COc1ccc(c(c1)[C@@H]1n2ncnc2NC2=C1[C@@H](Oc1c2cccc1)c1cccs1)OC CO[C]1[CH][CH][C]([C]([CH]1)[C@@H]1[N]2[C]([N][CH]=N2)NC2=C1[C@@H](O[C]1[C]2[CH][CH][CH][CH]1)C1=[CH][CH]=[CH]S1)OC CO[C]1[CH][CH][C](OC)[C]([CH]1)[C@@H]2N3N=C[N][C]3NC4=C2[C@@H](O[C]5[CH][CH][CH][CH][C]45)c6sccc6 InChIKey=BUSVAYFGAINJGG-GOTSBHOMSA-N InChI=1S/C24H20N4O3S/c1-29-14-9-10-17(30-2)16(12-14)22-20-21(27-24-25-13-26-28(22)24)15-6-3-4-7-18(15)31-23(20)19-8-5-11-32-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1 InChI=1/C24H20N4O3S/c1-29-14-9-10-17(30-2)16(12-14)22-20-21(27-24-25-13-26-28(22)24)15-6-3-4-7-18(15)31-23(20)19-8-5-11-32-19/h3-13,22-23H,1-2H3,(H,25,26,27)/t22-,23-/m0/s1/f/h27H 3433.9756058649 -1760.3159595 1-A 12853.9355 116 408 524 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96526 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12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 14.00307 12.00000 14.00307 14.00307 12.00000 14.00307 15.99491 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 10771.9239 16339.9332 18923.7812 0.99982 0.01519 -0.01117 -0.01499 0.99972 0.01816 0.01145 -0.01799 0.99977 1 0.00804 0.00530 0.00458 0.16754 0.11045 0.09537 8.24 27.67 33.48 51.08 54.72 76.06 83.42 97.66 113.28 134.23 191.17 194.44 229.72 249.36 276.67 293.84 332.19 366.20 376.20 390.91 416.47 422.83 465.13 489.81 509.54 542.50 556.21 579.52 589.77 632.99 645.03 710.75 737.19 751.74 823.88 829.17 836.95 855.73 867.25 882.83 944.23 956.10 959.87 982.37 997.36 1045.33 1056.89 1074.39 1125.24 1137.64 1168.26 1174.50 1182.14 1187.93 1199.59 1228.31 1236.91 1265.01 1285.46 1307.51 1330.80 1347.30 1382.60 1407.55 1414.60 1460.25 1479.49 1505.52 1507.71 1508.36 1533.76 1539.59 1557.98 1598.71 1623.01 1633.57 1663.44 1664.67 1726.67 1731.54 1741.10 1758.33 1760.40 1783.83 1799.33 1836.93 1839.92 1861.70 1862.73 1866.13 1890.58 1908.76 1919.45 1928.05 1932.82 1958.38 1974.60 1990.78 2002.87 2040.66 2063.73 2071.27 2083.89 2092.26 2108.77 2140.72 2177.07 2195.34 2213.82 2266.47 2303.53 2336.15 2343.23 2351.31 2352.49 2373.71 2374.89 2384.74 2389.80 2392.07 2418.33 2429.59 2528.02 2537.80 2557.60 2575.46 2587.96 2608.41 2635.99 2732.16 4608.22 4613.95 4694.78 4705.18 4729.06 4746.59 4785.18 4787.96 4842.53 4858.72 4875.87 4876.49 4880.14 4883.46 4893.88 4898.45 4908.31 4950.53 4973.49 5614.65 0.435863 0.460821 0.461765 0.376131 -1759.880096 -1759.855139 -1759.854195 -1759.939828 2.872145D-04 MUNgauss RevisionA2.1 retrievium 04-Feb-2021 DUDE COc1ccc(c(c1)[C@H]2C3=C(c4ccccc4O[C@H]3c5cccs5)Nc6n2ncn6)OC C02707413 RHF 6-31G(d) (6D,10F) C1 444.125612 |X|Y|Z| 82.049713 61.480213 48.393760 62.498165 28 6 7 8 16 22 4 1 1 |36.858105| |13.634988|73.516695| |8.024226|25.042291|36.858105| |6.721118|13.965564|13.810670|36.858105| |4.508924|9.222143|7.938972|13.682576|36.858105| |3.783916|8.181813|6.827105|7.896827|13.802614|36.858105| |3.978084|9.383743|7.878103|6.845446|7.936164|13.601458|36.858105| |5.264548|14.564012|13.694743|7.983404|6.934675|7.954917|13.831452|36.858105| |3.107226|6.997020|4.994208|4.418007|5.000335|7.475240|12.457146|7.561329|36.858105| |2.755242|5.944998|4.189592|3.993215|4.802140|7.351310|8.942373|5.628885|17.642735|0.500000| |2.899746|6.466544|4.311738|3.736475|3.999533|5.274286|7.507360|6.121710|12.545398|0.247346|36.858105| |2.696645|5.954573|3.715027|3.156469|3.232520|3.965313|5.333140|5.012509|7.582247|0.164839|14.326096|36.858105| |2.427140|5.188495|3.115782|2.702923|2.731802|3.197269|3.972090|3.885313|4.930948|0.118635|7.832187|12.934412|36.858105| 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|2.746472|6.079419|3.790817|3.205285|3.269018|4.001047|5.415498|5.132024|7.639108|0.166367|6.934144|8.043469|5.147174|4.457239|3.370261|2.969618|3.140108|3.964912|6.819096|4.475201|0.111512|3.788918|3.103697|2.733280|2.872211|26.126398|19.031186|36.858105| |2.950693|6.598402|4.413006|3.806119|4.062145|5.360838|7.749789|6.318878|13.123483|0.257407|7.963718|7.046879|4.563723|3.765525|2.974782|2.740225|2.997542|3.813505|7.055205|5.024270|0.130071|4.258011|3.534053|3.039897|3.108508|27.622494|11.106484|14.368686|53.358707| |2.861724|6.208326|4.109774|3.691351|3.962209|4.996820|6.274194|5.338658|7.698292|0.192640|5.147716|4.707453|3.455821|3.014730|2.479140|2.297702|2.469912|2.999223|5.549786|3.800703|0.102736|3.419989|3.013150|2.679480|2.716251|22.713262|7.464069|8.735275|19.097993|53.358707| 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|1.818636|3.618051|2.070394|1.885362|1.877877|2.047213|2.294684|2.308464|2.515704|0.065684|3.143680|3.578363|4.943127|5.655797|8.909773|17.718877|8.949784|5.665302|7.579494|3.350164|0.082147|3.105091|2.671026|2.474238|2.640121|22.730092|4.219980|2.547407|3.230315|2.768447|1.997902|3.052007|3.535479|1.758030|0.046477|0.049999|0.050521|0.048447|0.048162|0.069016|0.124500|0.214319|0.500000| |2.115632|4.254999|2.502394|2.297433|2.316019|2.545916|2.837949|2.806785|3.059357|0.079890|3.997788|4.176404|5.642570|4.955645|5.624218|8.859427|17.743005|8.980507|13.290717|4.887728|0.119433|4.360510|3.700376|3.218461|3.279080|28.375640|4.485865|2.751939|3.667258|3.079808|2.139451|3.186297|4.385847|2.146531|0.053497|0.056932|0.059920|0.058368|0.059061|0.081755|0.107592|0.123646|0.213750|0.500000| |2.345166|4.700290|3.134179|3.251656|3.863722|4.620442|4.297406|3.512473|4.434996|0.137129|4.714098|3.672705|3.446139|2.792627|2.563774|2.755744|3.378131|3.956893|9.319592|6.729190|0.215268|8.936638|17.735446|8.590121|5.739598|37.751377|4.067382|2.903868|4.550822|3.951592|2.483153|3.342755|9.538651|4.612063|0.061953|0.059012|0.067584|0.079814|0.102661|0.088555|0.070473|0.062489|0.069144|0.096742|0.500000| |1.787140|3.496315|2.239921|2.308349|2.663604|3.070434|2.913609|2.471823|3.184852|0.101255|3.319182|2.852247|2.765477|2.397065|2.256170|2.389432|2.758033|3.027577|6.201571|4.028115|0.110127|5.710885|8.581767|17.746481|8.912118|37.709569|3.345527|2.400146|3.624681|3.281589|2.131386|2.869429|6.489958|3.488365|0.048070|0.045947|0.050808|0.058529|0.073166|0.064630|0.061883|0.056544|0.061544|0.078436|0.201372|0.500000| |1.634116|3.231162|2.028592|2.012698|2.248046|2.622711|2.660301|2.296368|3.126764|0.098226|3.395200|3.114987|3.095703|2.777172|2.605884|2.680234|2.970475|3.234081|6.053861|3.817598|0.094858|5.406204|5.693208|8.770560|17.784837|55.416489|3.712315|2.599603|3.762646|3.363381|2.250759|3.115383|5.329568|2.748493|0.043890|0.042668|0.045591|0.050855|0.060136|0.062305|0.072534|0.065801|0.068561|0.080981|0.122606|0.203611|0.500000| |2.527438|5.488280|3.208991|2.696481|2.661567|3.087174|3.960965|4.070880|4.944485|0.114120|5.866555|9.147786|7.151933|7.091798|4.765296|3.833979|3.830031|4.772509|7.269153|4.208118|0.101295|3.501715|2.828354|2.515315|2.689248|25.037102|26.103884|9.447951|8.135914|6.192588|4.932473|9.828103|5.094110|2.375121|0.065684|0.068570|0.065343|0.065845|0.064698|0.138249|0.245418|0.117918|0.088629|0.088725|0.073081|0.061360|0.068323|0.500000| |2.480102|5.147444|3.141653|2.842650|2.905564|3.315681|3.838820|3.691741|4.277491|0.111243|3.489720|3.512151|2.806508|2.620773|2.203908|2.007773|2.083120|2.425420|4.319629|2.765763|0.074344|2.552691|2.296146|2.119120|2.181574|17.813968|5.892437|6.169446|8.371885|12.556911|17.800896|12.173278|5.608114|2.748314|0.070164|0.065381|0.062312|0.070139|0.072266|0.107081|0.078705|0.057779|0.050185|0.053081|0.061521|0.054027|0.056844|0.111248|0.500000| |2.357537|4.615420|3.181811|3.616562|4.904674|5.875560|4.408824|3.417198|4.210079|0.142960|3.436258|2.803050|2.421011|2.084780|1.871827|1.885649|2.121346|2.447124|5.016169|3.518531|0.107330|3.787909|4.276875|3.910284|3.368245|22.666994|3.531727|2.837163|4.777788|4.817798|2.867960|3.490107|17.006274|17.644701|0.066460|0.058143|0.065870|0.089335|0.146104|0.082044|0.056151|0.047464|0.047964|0.058022|0.128014|0.107445|0.083477|0.063598|0.073760|0.500000| |2.767720|5.366477|3.798515|4.622584|6.749902|7.155584|4.867352|3.878915|4.145157|0.129616|3.258556|2.697086|2.303189|1.994769|1.785833|1.787172|1.995813|2.300475|4.674380|3.199390|0.099513|3.176343|3.376868|3.002946|2.681139|19.028715|3.483863|2.868313|4.875796|5.158436|3.039402|3.597722|16.460415|17.564958|0.080298|0.066798|0.076641|0.114090|0.218519|0.089926|0.054132|0.045472|0.045506|0.054380|0.101998|0.081288|0.067191|0.063300|0.079253|0.299677|0.500000| |2.718326|5.235380|3.690169|4.540850|6.695453|6.898703|4.650716|3.734755|3.960917|0.123294|3.342249|2.715045|2.382130|2.036791|1.847597|1.890111|2.153465|2.469597|5.193472|3.558056|0.115787|3.609440|4.110799|3.535594|2.978858|20.485832|3.364655|2.650048|4.388967|4.319277|2.613134|3.240074|16.431744|17.552425|0.076471|0.065613|0.078058|0.113344|0.229997|0.086726|0.054193|0.046670|0.048257|0.059788|0.134205|0.097551|0.073200|0.061263|0.067115|0.300229|0.298873|0.500000| 1758.566198 -11000.551147 4256.078382 -208.385313 -5194.291880 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