Version2.4 2021-06-06T17:55:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 09-Nov-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N([C@@H]3c4ccccc4F)c5nc6ccc(cc6s5)F)[O-] C09357947 RHF 6-31G(d) (6D,7F) C[C@H]1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N([C@@H]3c4ccccc4F)c5nc6ccc(cc6s5)F)[O-] C01[X(C27H17F2N2O4S1)] 153 C1 578 C[C@H]1Cc2c(O1)ccc(c2)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccccc1F)c1sc2c(n1)ccc(c2)F C[C@H]1Cc2c(O1)ccc(c2)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccccc1F)c1sc2c(n1)ccc(c2)F C[C@H]1Cc2cc(ccc2O1)C(=O)C3=C([O-])C(=O)N([C@@H]3c4ccccc4F)c5sc6cc(F)ccc6n5 InChIKey=IWUWXJDJEHBDJR-ZAMGYDSWSA-M InChI=1S/C27H18F2N2O4S/c1-13-10-15-11-14(6-9-20(15)35-13)24(32)22-23(17-4-2-3-5-18(17)29)31(26(34)25(22)33)27-30-19-8-7-16(28)12-21(19)36-27/h2-9,11-13,23,33H,10H2,1H3/p-1/t13-,23+/m0/s1 InChI=1/C27H18F2N2O4S/c1-13-10-15-11-14(6-9-20(15)35-13)24(32)22-23(17-4-2-3-5-18(17)29)31(26(34)25(22)33)27-30-19-8-7-16(28)12-21(19)36-27/h2-9,11-13,23,33H,10H2,1H3/p-1/t13-,23+/m0/s1/fC27H17F2N2O4S/h33h/q-1 C[C@H]1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N([C@@H]3c4ccccc4F)c5nc6ccc(cc6s5)F)[O-] C01[X(C27H17F2N2O4S1)] 153 C01 578 C[C@H]1Cc2c(O1)ccc(c2)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccccc1F)c1sc2c(n1)ccc(c2)F C[C@H]1C[C]2[C]([CH][CH][C]([CH]2)[C]([C]2[C](=O)C(=O)N([C@@H]2[C]2[CH][CH][CH][CH][C]2F)C2=N[C]3[C]([CH][C]([CH][CH]3)F)S2)=O)O1 C[C@H]1C[C]2[CH][C]([CH][CH][C]2O1)C(=O)[C]3[C@@H]([C]4[CH][CH][CH][CH][C]4F)N(C(=O)C3=O)C5=N[C]6[CH][CH][C](F)[CH][C]6S5 InChIKey=PVRCEDUGUAPPIP-ZAMGYDSWSA-N InChI=1S/C27H17F2N2O4S/c1-13-10-15-11-14(6-9-20(15)35-13)24(32)22-23(17-4-2-3-5-18(17)29)31(26(34)25(22)33)27-30-19-8-7-16(28)12-21(19)36-27/h2-9,11-13,23H,10H2,1H3/t13-,23+/m0/s1 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680.70 682.27 697.51 705.67 748.90 764.46 780.58 795.47 806.42 839.38 846.03 862.25 883.36 934.34 945.73 964.69 972.74 992.66 1021.05 1039.70 1080.59 1130.00 1132.21 1149.31 1159.61 1196.76 1224.22 1231.13 1246.70 1257.47 1270.71 1281.30 1304.82 1316.58 1329.09 1337.85 1345.47 1360.99 1395.98 1396.80 1415.85 1449.82 1457.72 1486.16 1506.72 1543.96 1548.39 1568.20 1588.20 1617.06 1637.88 1668.00 1678.36 1728.18 1735.92 1740.32 1742.76 1743.07 1758.93 1797.71 1822.33 1834.03 1853.35 1863.17 1866.32 1896.15 1905.39 1915.37 1930.52 1952.28 1968.06 1974.10 1995.45 2011.49 2018.31 2026.66 2058.53 2059.98 2152.40 2174.46 2193.11 2197.28 2232.93 2261.90 2263.90 2284.25 2334.96 2346.51 2359.24 2363.72 2366.56 2396.65 2398.30 2535.14 2547.09 2577.36 2579.77 2609.10 2612.12 2616.02 2622.42 2795.06 2923.54 4593.80 4604.54 4613.66 4680.16 4680.53 4702.47 4723.25 4825.76 4853.01 4854.89 4873.97 4877.28 4878.12 4880.94 4887.15 4890.34 4899.14 0.413691 0.441159 0.442103 0.351452 -2036.709675 -2036.682207 -2036.681263 -2036.771914 3.040449D-04 MUNgauss RevisionA2.1 retrievium 06-Jun-2021 DUDE C[C@H]1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N([C@@H]3c4ccccc4F)c5nc6ccc(cc6s5)F)[O-] C09357947 RHF 6-31G(d) (6D,10F) C1 503.087711 |X|Y|Z| 120.542845 62.085308 40.384816 67.109313 30 6 7 8 16 26 2 1 1 |36.858105| |12.573512|36.858105| |8.891785|17.531284|0.500000| |7.360764|12.340513|0.244948|36.858105| |5.210684|8.079932|0.183253|12.625661|36.858105| |3.812359|5.122800|0.127539|7.218176|13.854623|36.858105| |3.192800|4.088885|0.104780|4.929856|7.947358|13.636768|36.858105| |3.262111|4.158451|0.106534|4.501054|6.928425|7.943369|13.726903|36.858105| |4.013457|5.321004|0.132504|5.208267|7.891563|6.800309|7.833701|13.679186|36.858105| |5.449197|8.444105|0.190041|8.155445|13.757919|7.972763|6.904898|8.061714|13.862784|36.858105| |7.960562|13.356201|0.260650|8.025251|8.341436|5.343264|4.635281|5.219884|7.857659|14.033524|73.516695| |2.576572|3.121712|0.081795|3.706794|5.049943|7.611785|12.537005|7.463570|4.964408|4.454952|6.021269|36.858105| |2.479860|2.925940|0.075747|3.559020|4.577141|6.711027|8.210535|5.480261|4.099977|3.898367|5.479127|15.719395|73.516695| |2.247491|2.681971|0.072211|3.031983|3.910341|5.154054|7.467105|6.081390|4.241317|3.679897|5.192722|13.256373|14.406657|36.858105| |1.939776|2.248216|0.060668|2.510151|3.071900|3.838577|4.934558|4.314373|3.284387|2.914524|4.293211|7.582861|11.526898|13.535554|36.858105| |1.777410|2.047362|0.056186|2.223203|2.660323|3.161115|3.911553|3.682135|2.936273|2.594202|3.913322|5.070801|7.701052|8.071426|12.379750|36.858105| |1.601409|1.816594|0.049937|1.954090|2.284309|2.648835|3.159459|3.026249|2.504758|2.239859|3.451071|3.916972|6.289117|5.430847|7.773714|16.065714|73.516695| |1.903741|2.228093|0.061941|2.390135|2.894857|3.399191|4.257083|4.135136|3.291937|2.866917|4.294313|5.104655|7.267540|8.151601|8.091479|13.654144|14.736676|53.358707| |2.230650|2.688586|0.074417|2.929155|3.727335|4.556959|6.184466|5.837954|4.301356|3.663907|5.248946|7.278506|9.110661|12.533222|7.884743|7.958903|9.591469|17.588934|36.858105| |2.334630|2.827233|0.078159|2.990549|3.855246|4.497032|6.244817|6.908143|5.030649|4.016286|5.707861|6.314962|8.051189|8.706163|6.022835|6.158293|8.161829|12.445371|17.604590|0.500000| |2.336059|2.865895|0.081651|3.148771|3.921068|4.715675|5.633107|5.030126|4.059841|3.714326|5.404963|5.916315|8.014028|7.426818|5.405264|5.450432|7.431869|10.513905|12.439369|0.248731|36.858105| |2.163801|2.605053|0.074359|2.925970|3.474792|4.203080|4.609113|3.914417|3.283001|3.156377|4.731986|5.178980|7.717578|6.139333|5.089566|5.064535|7.215508|8.461589|7.483519|0.155389|13.671410|36.858105| |2.158257|2.587090|0.075513|2.892748|3.272324|3.768059|3.817458|3.309843|2.939714|2.942270|4.555089|3.997061|6.302211|4.315304|3.741961|3.737405|5.686149|5.957955|4.978642|0.116284|7.860895|13.793434|36.858105| |2.329685|2.829962|0.085281|3.079797|3.415939|3.716309|3.658606|3.302240|3.065367|3.125907|4.933802|3.544930|5.547745|3.700400|3.150669|3.164888|4.883216|5.142252|4.392090|0.110614|6.789128|7.945844|13.716830|36.858105| |2.554701|3.183590|0.097277|3.353101|3.845393|4.061815|4.109118|3.888692|3.667492|3.669806|5.722193|3.750555|5.647668|3.923518|3.212696|3.243046|4.934699|5.495892|4.958396|0.132661|7.837875|6.898133|7.955114|13.804583|36.858105| |2.555041|3.203455|0.094378|3.394537|4.171345|4.616041|5.146176|4.974861|4.386189|4.091698|6.054611|4.684495|6.614296|5.166238|3.968192|4.020533|5.862545|7.316030|7.458793|0.202993|13.804437|8.075979|6.960657|8.007566|13.777127|36.858105| |2.692887|3.392487|0.099821|3.413381|4.257293|4.432062|5.108206|5.664608|5.252226|4.578422|6.771056|4.338256|6.108312|4.691497|3.632202|3.696623|5.476958|6.658989|6.641789|0.222571|8.112562|5.305900|4.678311|5.322507|8.214539|14.262410|97.533100| |1.774775|2.056965|0.057956|2.154922|2.543059|2.862564|3.423399|3.460459|2.920915|2.567227|3.954384|3.797512|5.644485|5.193711|5.171503|7.820015|11.894543|18.905034|7.603287|0.191816|6.193390|5.171930|4.017379|3.630430|3.924283|5.001042|10.624931|36.858105| |1.601111|1.830021|0.051725|1.914972|2.205862|2.456794|2.837032|2.823989|2.450422|2.206630|3.466084|3.152617|4.889345|4.090814|4.323838|6.413137|11.557180|11.052625|5.241176|0.131874|4.770725|4.473166|3.691818|3.306268|3.413035|4.019856|8.392554|15.029370|53.358707| |1.520847|1.724077|0.049075|1.772575|2.012155|2.184699|2.476560|2.522762|2.259077|2.042482|3.267353|2.648082|4.152567|3.260652|3.338539|4.459360|8.128755|7.371447|4.092949|0.110218|3.896386|3.618180|3.183870|3.000073|3.146856|3.574864|7.776305|8.693757|18.774940|36.858105| 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|17.562352|8.867301|0.173834|6.737101|5.062209|3.794045|3.201544|3.269656|3.983142|5.271779|12.714326|2.599249|4.513108|2.241081|1.945657|1.765512|2.833202|2.544013|2.182473|0.063383|2.240064|2.077849|2.045227|2.165905|2.355130|2.398098|5.677758|1.730268|2.124940|1.477218|1.338032|1.275803|1.325302|1.456793|1.550540|12.728474|2.812859|3.280188|0.300122|0.300803|0.500000| |6.017074|8.706741|0.225760|17.568157|8.716802|6.353545|4.419218|3.912898|4.290725|5.995774|10.451507|3.502606|6.024798|2.922647|2.442106|2.180963|3.418067|3.197675|2.853672|0.079346|3.177644|3.042866|3.110274|3.356293|3.555627|3.446760|7.514070|2.130003|2.599415|1.767751|1.585169|1.484520|1.523257|1.677782|1.826602|15.143867|3.178742|4.027974|0.169876|0.129820|0.147121|0.500000| |7.174028|8.705369|0.175575|17.510373|8.828844|6.202783|4.414379|4.005734|4.495766|6.392285|11.430339|3.476662|6.183480|2.820290|2.386238|2.094478|3.301495|3.004060|2.654057|0.074747|2.782573|2.628522|2.582038|2.683333|2.853692|2.910183|6.559592|1.985428|2.421283|1.645717|1.478802|1.386810|1.422889|1.564941|1.700243|14.116783|2.978193|4.013365|0.186637|0.142905|0.209917|0.301819|0.500000| |3.466514|4.426493|0.112594|6.435044|8.893440|17.730849|8.928708|5.659095|4.915864|5.647234|7.653406|7.156226|12.911131|4.878074|3.795002|3.083101|4.633689|4.396821|4.173164|0.109136|4.438100|4.278771|3.915706|3.733871|3.844668|4.187303|8.595534|2.716145|3.234560|2.100644|1.845678|1.678824|1.694043|1.876423|2.119173|18.114852|3.457319|6.196608|0.091228|0.082990|0.096102|0.174488|0.164383|0.500000| |2.799047|3.413109|0.089142|3.591602|4.981736|5.652958|8.949969|17.727931|8.939995|5.708334|7.458767|6.919228|9.026924|6.539529|4.735666|4.124593|5.979651|6.329374|6.430714|0.231761|4.928681|3.778883|3.128235|3.073332|3.595388|4.690736|12.294892|3.851942|4.183894|2.732884|2.279461|2.074425|2.164929|2.527357|2.929041|28.370994|4.347759|6.999067|0.069185|0.073833|0.078238|0.089150|0.091151|0.124546|0.500000| |3.760486|4.683624|0.119512|4.264571|5.622471|4.915455|5.589015|8.823035|17.732718|8.914519|12.467273|4.045513|6.086760|3.671650|2.962015|2.732046|4.215921|4.172989|3.831592|0.127474|3.568320|2.904523|2.626143|2.758885|3.306109|3.899722|10.922512|2.801876|3.217110|2.219680|1.912695|1.803289|1.920953|2.224333|2.438407|22.158211|3.976493|4.670222|0.087481|0.102810|0.103741|0.100080|0.105191|0.106918|0.213785|0.500000| |2.009079|2.376188|0.066785|2.687604|3.168127|3.892512|4.327939|3.627382|3.001887|2.869244|4.319678|5.328137|8.273661|6.620708|6.061500|5.912973|8.348508|8.870882|7.015073|0.141261|8.963528|17.735316|8.939400|5.650876|4.966581|5.717337|9.601705|5.112860|6.231072|3.566406|3.017324|2.537171|2.431818|2.673282|3.262303|27.096453|4.708204|8.623624|0.053867|0.052249|0.054248|0.077022|0.068599|0.112955|0.099258|0.074212|0.500000| |1.999083|2.349286|0.068206|2.638288|2.901941|3.317608|3.298929|2.858056|2.565250|2.593362|4.082709|3.527689|5.814282|3.749107|3.419494|3.401532|5.336129|5.137483|4.073434|0.096260|5.616815|8.938077|17.716632|8.892503|5.651416|4.997340|8.327273|3.497992|4.562258|2.913236|2.612775|2.295974|2.215675|2.376923|2.737620|21.267013|4.406488|5.377509|0.054904|0.052029|0.052874|0.079442|0.066629|0.098444|0.075436|0.064176|0.215776|0.500000| |2.258566|2.697017|0.082337|2.903492|3.085006|3.254759|3.119716|2.849333|2.717558|2.825878|4.597040|3.006477|4.843903|3.077424|2.694169|2.704254|4.274610|4.261360|3.519223|0.090624|4.907591|5.644789|8.883317|17.707958|8.941213|5.674745|9.639585|3.064383|3.908909|2.672737|2.401062|2.207012|2.218212|2.416316|2.678619|20.924502|4.505087|4.231227|0.062361|0.059458|0.057935|0.089519|0.070772|0.091959|0.073676|0.068787|0.124117|0.213807|0.500000| |2.668904|3.324746|0.105081|3.351973|3.715062|3.701959|3.662382|3.608216|3.593216|3.661958|5.938631|3.246042|4.974815|3.322786|2.771396|2.799918|4.346606|4.645648|4.073378|0.114367|5.627779|4.967103|5.630607|8.848365|17.732771|8.974401|16.981993|3.402433|4.091551|2.870299|2.483845|2.325896|2.449996|2.805529|3.094711|25.971421|4.978810|4.246658|0.071206|0.071681|0.067212|0.098817|0.078536|0.096006|0.092389|0.092062|0.107792|0.123630|0.212791|0.500000| 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