Version2.0 2020-07-18T07:38:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 17-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc(cc1)c2c(c(nc(c2C#N)SCC(=O)c3cc4ccc(cc4oc3=O)O)N)C#N C18143272 RHF 6-31G(d) (6D,7F) CCOc1ccc(cc1)c2c(c(nc(c2C#N)SCC(=O)c3cc4ccc(cc4oc3=O)O)N)C#N C01[X(C26H18N4O5S1)] 156 C1 580 CCOc1ccc(cc1)c1c(C#N)c(SCC(=O)c2cc3ccc(cc3oc2=O)O)nc(c1C#N)N CCOc1ccc(cc1)c1c(C#N)c(SCC(=O)c2cc3ccc(cc3oc2=O)O)nc(c1C#N)N CCOc1ccc(cc1)c2c(C#N)c(N)nc(SCC(=O)C3=Cc4ccc(O)cc4OC3=O)c2C#N InChIKey=SQTSTZDBLQXYGI-UHFFFAOYSA-N InChI=1S/C26H18N4O5S/c1-2-34-17-7-4-14(5-8-17)23-19(11-27)24(29)30-25(20(23)12-28)36-13-21(32)18-9-15-3-6-16(31)10-22(15)35-26(18)33/h3-10,31H,2,13H2,1H3,(H2,29,30) InChI=1/C26H18N4O5S/c1-2-34-17-7-4-14(5-8-17)23-19(11-27)24(29)30-25(20(23)12-28)36-13-21(32)18-9-15-3-6-16(31)10-22(15)35-26(18)33/h3-10,31H,2,13H2,1H3,(H2,29,30)/f/h29H2 CCOc1ccc(cc1)c2c(c(nc(c2C#N)SCC(=O)c3cc4ccc(cc4oc3=O)O)N)C#N C01[X(C26H18N4O5S1)] 156 C01 580 CCOc1ccc(cc1)c1c(C#N)c(SCC(=O)c2cc3ccc(cc3oc2=O)O)nc(c1C#N)N CCO[C]1[CH][CH][C]([CH][CH]1)[C]1[C]([C]([N][C]([C]1C#N)[NH2])SCC(=O)C1=[CH][C]2[CH][CH][C]([CH][C]2OC1=O)O)C#N CCO[C]1[CH][CH][C]([CH][CH]1)[C]2[C](C#N)[C](N)[N][C](SCC(=O)C3=C[C]4[CH][CH][C](O)[CH][C]4OC3=O)[C]2C#N InChIKey=SQTSTZDBLQXYGI-UHFFFAOYSA-N InChI=1S/C26H18N4O5S/c1-2-34-17-7-4-14(5-8-17)23-19(11-27)24(29)30-25(20(23)12-28)36-13-21(32)18-9-15-3-6-16(31)10-22(15)35-26(18)33/h3-10,31H,2,13H2,1H3,(H2,29,30) InChI=1/C26H18N4O5S/c1-2-34-17-7-4-14(5-8-17)23-19(11-27)24(29)30-25(20(23)12-28)36-13-21(32)18-9-15-3-6-16(31)10-22(15)35-26(18)33/h3-10,31H,2,13H2,1H3,(H2,29,30)/f/h29H2 3509.2289125712 -1984.6992331 1-A 35252.0774 129 451 580 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96189 -20.65704 -20.63334 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29.29 42.14 50.16 75.39 80.51 98.04 104.59 118.89 144.26 148.77 161.93 170.35 171.25 196.61 206.08 239.76 258.51 302.31 308.39 321.63 341.22 352.43 367.15 400.51 401.93 402.22 441.71 458.76 476.29 491.03 566.34 573.77 584.79 585.87 607.24 663.64 670.04 678.50 685.29 695.54 724.43 726.69 733.25 798.78 801.92 811.34 848.50 863.32 895.44 904.30 921.96 943.05 987.36 1002.74 1011.50 1036.06 1048.44 1070.89 1076.57 1126.17 1145.28 1164.60 1178.42 1228.14 1239.23 1263.98 1289.71 1292.32 1298.67 1306.12 1322.47 1329.02 1337.08 1354.36 1359.74 1399.24 1447.42 1460.89 1528.40 1558.64 1569.04 1581.16 1594.21 1597.42 1630.37 1631.36 1680.98 1695.06 1715.13 1748.61 1782.19 1794.57 1803.63 1823.66 1853.28 1870.61 1875.20 1880.27 1887.56 1895.25 1927.60 1944.33 1980.15 1998.73 2045.06 2058.20 2062.32 2088.98 2106.55 2116.67 2146.94 2190.13 2224.17 2256.81 2261.86 2267.67 2283.22 2308.62 2316.87 2343.82 2366.66 2412.49 2427.10 2440.19 2471.73 2498.59 2514.43 2548.04 2596.86 2607.28 2611.40 2614.69 2836.42 2887.68 3715.96 3731.50 4615.60 4630.60 4675.14 4725.27 4745.17 4749.42 4823.35 4861.71 4863.32 4868.07 4872.81 4896.64 4899.18 4908.52 4914.51 5522.40 5709.16 5905.55 0.425702 0.456284 0.457228 0.359477 -1984.273531 -1984.242949 -1984.242005 -1984.339756 3.278585D-04 MUNgauss RevisionA2.0 retrievium 18-Jul-2020 DUDE CCOc1ccc(cc1)c2c(c(nc(c2C#N)SCC(=O)c3cc4ccc(cc4oc3=O)O)N)C#N C18143272 RHF 6-31G(d) (6D,10F) C1 498.099792 |X|Y|Z| 51.143559 18.046176 179.751798 54.947735 25 6 7 8 16 22 1 1 1 |36.858105| |12.576537|36.858105| |8.079299|13.525256|73.516695| |5.236083|7.978368|25.243624|36.858105| |4.092992|5.245206|14.608295|13.660879|36.858105| |3.204355|3.980829|9.440623|7.935314|13.864176|36.858105| |2.972119|3.773783|8.197907|6.822123|7.906613|13.641778|36.858105| |3.340022|4.503246|9.262116|7.945516|6.901963|7.973270|13.756462|36.858105| |4.400574|6.694170|14.014431|13.733604|7.926948|6.876208|7.885814|13.740521|36.858105| 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|4.121162|4.864998|13.505353|8.948434|17.746412|8.916753|5.622603|4.969489|5.656922|4.103591|3.689317|2.929459|3.582020|2.761467|3.355697|3.281114|4.200813|16.299664|1.991154|1.750286|3.061630|1.570607|1.434367|1.310759|1.208117|1.125404|1.122990|1.201205|1.303716|2.495853|1.551586|2.945964|1.861133|3.549524|3.976364|5.315328|0.116050|0.093298|0.115680|0.120140|0.120602|0.500000| |2.814649|3.331077|7.637462|5.654085|9.000004|17.728146|8.875771|5.657070|4.954586|7.013124|6.363793|4.532176|5.236248|3.975671|5.001606|4.344007|5.077939|21.431693|2.589350|2.181934|3.741175|1.927595|1.719082|1.551986|1.406210|1.299738|1.302730|1.412298|1.552341|3.024830|1.918278|3.715625|2.138934|5.177166|6.603547|7.761108|0.077847|0.068380|0.077681|0.088469|0.088742|0.215826|0.500000| |2.984735|3.910312|7.474647|5.664406|4.968217|5.654098|8.919405|17.731288|8.976071|7.030730|5.016209|3.972374|5.231192|4.518207|6.341495|6.640599|7.954362|25.666634|2.833982|2.418303|4.284752|2.066418|1.855353|1.644232|1.494842|1.364213|1.346614|1.448539|1.609073|3.097006|1.983850|3.758560|2.195347|4.347211|4.338457|5.021215|0.077790|0.076791|0.077687|0.113725|0.114072|0.107826|0.124057|0.500000| |4.668913|7.401353|12.478786|8.863173|5.627688|4.958428|5.644260|8.968429|17.774524|4.120025|3.373258|2.769840|3.590938|2.932884|3.692437|4.000346|5.442539|17.979706|2.100514|1.868595|3.343379|1.645816|1.512907|1.366879|1.264521|1.167934|1.152310|1.225136|1.338904|2.540478|1.588699|2.973563|1.900440|3.255309|3.283485|4.150436|0.114744|0.117841|0.114825|0.226028|0.225452|0.124072|0.107631|0.218569|0.500000| |1.478799|1.658377|3.183081|2.044184|2.188545|2.583548|2.893378|2.582837|2.184194|3.697961|3.835577|4.981766|9.816612|6.560422|4.469153|3.789771|4.471898|56.098651|17.659976|8.901621|11.019596|6.650338|4.620435|3.659806|2.922234|2.513928|2.519543|2.931244|3.649063|7.910514|6.412355|13.308954|3.844959|6.139614|3.065443|3.594128|0.040737|0.038897|0.040034|0.045959|0.047037|0.056270|0.074647|0.074533|0.056334|0.500000| |1.485441|1.676638|3.176803|2.042840|2.138222|2.502807|2.891030|2.666731|2.234638|3.694627|3.833522|4.977121|9.808752|6.553604|4.462526|3.771779|4.447004|56.090447|17.660412|8.904638|11.034024|6.639857|4.611442|3.653088|2.917252|2.510065|2.515940|2.927112|3.643207|7.900993|6.408657|13.341065|3.840103|6.135172|3.072022|3.605126|0.040509|0.039318|0.040195|0.047083|0.047595|0.054365|0.070373|0.079501|0.058401|0.306681|0.500000| |1.178348|1.292817|2.394832|1.479775|1.520468|1.683526|1.842812|1.771371|1.582338|2.105371|2.072474|2.337471|3.780479|2.867308|2.436454|2.401290|3.170495|26.610429|4.659454|7.376660|14.399436|9.138590|17.732619|8.763637|6.877803|4.615346|3.915165|4.154306|5.631893|8.906296|5.596773|7.626800|5.481291|3.026357|1.809334|2.240685|0.032571|0.031645|0.031691|0.035848|0.037139|0.039728|0.047167|0.051909|0.042493|0.116713|0.116503|0.500000| |1.016867|1.101019|2.026169|1.233348|1.263033|1.375082|1.477602|1.430394|1.304203|1.645439|1.637443|1.813116|2.800337|2.078748|1.836068|1.813618|2.419574|17.693510|2.923018|3.764474|6.883846|4.658376|6.927790|8.890271|17.717949|8.989462|5.654249|4.934404|5.655445|7.511408|3.905277|5.586938|7.611624|2.409593|1.473842|1.861581|0.028136|0.027449|0.027460|0.030554|0.031496|0.033373|0.038588|0.041541|0.035268|0.077485|0.077357|0.205632|0.500000| |0.909406|0.976651|1.795209|1.084310|1.112000|1.201810|1.276315|1.234693|1.136930|1.406733|1.419559|1.564158|2.352075|1.710408|1.532066|1.498135|1.991113|13.850807|2.265753|2.690647|4.715120|3.275002|4.102947|5.609893|8.910290|17.758141|8.910776|5.630065|4.963073|6.536770|3.132623|4.696724|13.369857|2.123698|1.303341|1.668327|0.025145|0.024587|0.024693|0.027155|0.027762|0.029602|0.033855|0.035600|0.030781|0.061739|0.061650|0.109003|0.214179|0.500000| |0.975697|1.053017|1.959149|1.194481|1.242584|1.363736|1.447234|1.372513|1.248136|1.631033|1.708824|1.951725|2.913077|2.006474|1.747149|1.636033|2.108552|15.545900|2.743810|3.053386|4.822456|4.004140|4.199350|5.622402|4.935524|5.586451|8.843315|17.730428|8.940114|13.302727|4.878892|7.436138|12.662417|2.765492|1.576858|2.023062|0.026848|0.026185|0.026715|0.029427|0.029608|0.033066|0.038913|0.039371|0.033399|0.078004|0.077912|0.096263|0.107230|0.123576|0.500000| 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