Version2.4 2021-04-30T17:20:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1F)C#CCO)C[NH+]2CCC(CC2)O C49616725 RHF 6-31G(d) (6D,7F) c1cc(c(cc1F)C#CCO)C[NH+]2CCC(CC2)O C01[X(C15H19F1N1O2)] 108 C1 323 OCC#Cc1cc(F)ccc1C[NH+]1CCC(CC1)O OCC#Cc1cc(F)ccc1C[NH+]1CCC(CC1)O OCC#Cc1cc(F)ccc1C[NH+]2CCC(O)CC2 InChIKey=ZGABMPGBHBTWSL-UHFFFAOYSA-O InChI=1S/C15H18FNO2/c16-14-4-3-13(12(10-14)2-1-9-18)11-17-7-5-15(19)6-8-17/h3-4,10,15,18-19H,5-9,11H2/p+1 InChI=1/C15H18FNO2/c16-14-4-3-13(12(10-14)2-1-9-18)11-17-7-5-15(19)6-8-17/h3-4,10,15,18-19H,5-9,11H2/p+1/fC15H19FNO2/h17H/q+1 c1cc(c(cc1F)C#CCO)C[NH+]2CCC(CC2)O C01[X(C15H19F1N1O2)] 108 C01 323 OCC#Cc1cc(F)ccc1C[NH+]1CCC(CC1)O OCC#C[C]1[CH][C]([CH][CH][C]1C[NH]1CC[C@H](CC1)O)F OCC#C[C]1[CH][C](F)[CH][CH][C]1C[NH]2CCC(O)CC2 InChIKey=XJQRTEQYDCRZEU-UHFFFAOYSA-N InChI=1S/C15H19FNO2/c16-14-4-3-13(12(10-14)2-1-9-18)11-17-7-5-15(19)6-8-17/h3-4,10,15,17-19H,5-9,11H2 InChI=1/C15H19FNO2/c16-14-4-3-13(12(10-14)2-1-9-18)11-17-7-5-15(19)6-8-17/h3-4,10,15,17-19H,5-9,11H2 1452.8992279510 -882.4335072 1-A 6067.2934 70 253 323 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.42019 -20.69784 -20.67737 -15.83329 -11.44794 -11.43818 -11.42928 -11.42845 -11.42679 -11.41215 -11.40344 -11.38547 -11.37709 -11.36860 -11.36440 -11.36367 -11.36279 -11.36210 -11.35973 -1.74182 -1.50310 -1.49301 -1.47792 -1.30921 -1.23100 -1.20540 -1.19555 -1.17855 -1.15565 -1.09499 -1.07097 -1.04317 -1.02834 -0.99175 -0.96701 -0.94298 -0.88305 -0.86650 -0.84680 -0.84403 -0.83463 -0.82658 -0.81788 -0.80074 -0.79184 -0.77827 -0.77552 -0.76477 -0.75180 -0.74843 -0.73766 -0.73311 -0.72532 -0.71104 -0.69578 -0.67364 -0.66635 -0.66183 -0.65598 -0.64897 -0.64031 -0.63756 -0.63491 -0.59499 -0.59405 -0.55632 -0.54724 -0.52862 -0.46493 -0.44626 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0.8213 0.4624 0.7364 0.8031 0.7978 0.8470 0.8345 0.8570 0.7056 0.8536 0.6888 0.3165 0.5282 0.7771 0.4539 0.5098 0.1901 0.7244 0.1281 0.5814 0.4431 0.8547 0.1947 0.5489 0.4473 0.5708 0.7937 0.6260 0.5863 0.3705 0.5502 0.4153 0.4728 0.4651 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 6 6 6 9 6 6 6 8 6 7 1 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 3289.2486 8290.1075 10229.5722 0.99999 -0.00210 -0.00311 0.00207 0.99994 -0.01073 0.00313 0.01072 0.99994 1 0.02633 0.01045 0.00847 0.54868 0.21770 0.17642 48.07 68.85 76.61 78.05 106.98 154.81 180.45 234.12 284.89 328.50 373.66 379.89 394.73 426.84 471.39 475.80 507.90 547.04 607.64 641.60 660.16 672.83 681.60 739.30 748.27 780.95 839.60 854.38 954.94 990.56 1010.52 1100.71 1140.60 1200.64 1243.74 1269.28 1328.54 1365.42 1375.05 1428.27 1446.36 1472.73 1500.64 1554.44 1568.14 1577.64 1579.43 1635.91 1640.46 1665.92 1692.97 1709.67 1744.03 1764.89 1792.64 1811.48 1832.97 1881.77 1902.61 1932.15 1954.90 1976.43 1982.21 1996.89 2038.82 2050.11 2076.22 2106.43 2132.65 2151.06 2170.58 2206.89 2236.16 2253.46 2278.62 2290.08 2299.84 2302.58 2311.45 2344.37 2349.65 2365.88 2369.71 2387.30 2393.40 2408.64 2558.77 2607.30 3665.08 4569.44 4641.25 4646.94 4653.13 4692.35 4697.53 4701.52 4716.55 4724.14 4737.93 4795.14 4806.12 4815.48 4856.31 4913.10 4916.52 5265.93 5885.63 5904.02 0.347850 0.364890 0.365834 0.301809 -882.085657 -882.068617 -882.067673 -882.131698 2.147409D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(cc1F)C#CCO)C[NH+]2CCC(CC2)O C49616725 RHF 6-31G(d) (6D,10F) C1 264.139982 |X|Y|Z| 39.079095 21.741470 63.776039 37.841091 13 6 7 12 1 |36.858105| |13.756523|36.858105| |7.885296|13.736114|36.858105| |6.844296|7.931184|13.576304|36.858105| |7.890739|6.869570|7.870672|13.741106|36.858105| |13.830046|8.027338|6.898670|7.999227|13.804640|36.858105| |8.197185|5.328239|4.670889|5.325027|8.213615|14.464066|97.533100| |4.508876|5.123827|7.761652|13.213184|7.762943|5.137584|8.979889|36.858105| |3.520282|3.940833|5.436848|7.244518|5.340410|3.911632|7.295794|16.013099|36.858105| |2.770616|3.055262|3.910338|4.649385|3.805998|3.009749|5.877672|7.160831|12.947051|36.858105| |2.609633|2.959843|3.766488|4.106494|3.303276|2.725828|5.305471|5.718088|8.230935|13.544737|73.516695| |5.021509|7.586794|12.624810|7.518121|5.004474|4.462083|7.672851|6.605833|5.372368|4.117664|7.666499|36.858105| |4.002747|5.349330|7.530267|5.967450|4.248046|3.731190|6.709502|6.110044|5.518154|4.475286|9.070987|12.625148|53.358707| |3.876653|4.893758|7.122780|6.664976|4.608326|3.823081|6.897695|7.846668|7.341522|5.651940|11.406108|9.338699|25.644356|0.500000| |3.107857|3.929867|4.955450|4.224955|3.249883|2.917776|5.475780|4.572665|4.580377|4.199997|9.397553|7.672500|17.253640|0.260049|36.858105| |2.635662|3.161842|3.798011|3.468223|2.807758|2.530089|4.881954|3.836594|4.025040|3.982147|9.355955|4.965854|10.398224|0.198603|12.504362|36.858105| |2.630020|3.116610|3.568396|3.220380|2.693646|2.492807|4.852697|3.377056|3.399222|3.262931|7.030854|4.358724|8.796640|0.163481|7.515242|12.461175|36.858105| |3.132723|3.732549|4.293679|3.855952|3.208439|2.965403|5.681250|3.904556|3.757559|3.400611|6.914319|4.944385|10.407349|0.197899|6.526761|7.640820|12.510048|36.858105| |4.022103|5.219494|6.223517|4.973267|3.910311|3.641573|6.668364|4.675668|4.188719|3.529192|6.927895|7.587522|17.274951|0.257529|7.680931|6.539651|7.548845|12.515375|36.858105| |2.273633|2.597316|2.916458|2.744166|2.372286|2.197875|4.375711|2.917421|3.004646|2.999834|6.412410|3.365374|6.201007|0.124570|5.067710|7.886638|13.674875|8.137608|5.139246|73.516695| |17.753403|8.852479|5.611231|4.940170|5.639534|8.960019|16.722788|3.595798|2.937764|2.396666|4.054857|4.086763|4.601720|0.090006|2.733357|2.360437|2.388534|2.803473|3.492925|3.714779|0.500000| |8.970636|17.716138|8.915880|5.635219|4.950221|5.695863|9.648677|4.152547|3.382478|2.735527|4.844117|7.036620|6.919186|0.122533|3.924934|3.138568|3.141315|3.681927|5.178904|4.608269|0.214475|0.500000| |5.640296|4.953783|5.602408|8.866593|17.759925|8.949812|16.773983|7.076365|5.303522|3.883320|5.765814|4.070740|4.965420|0.112485|2.908091|2.587795|2.474361|2.901334|3.366747|3.963276|0.124540|0.107539|0.500000| |2.592032|2.785922|3.451267|4.141062|3.583847|2.856444|5.703309|5.956474|9.081082|17.567198|16.397467|3.506445|5.258495|0.133533|3.594296|3.575234|3.060774|3.231093|3.240556|5.174123|0.062888|0.069362|0.104876|0.500000| |2.592112|2.826927|3.531970|4.143262|3.500793|2.814859|5.575484|5.957355|9.081206|17.566365|16.403214|3.705373|5.186822|0.125794|3.686833|3.434790|2.832691|2.898374|3.042674|4.651617|0.062884|0.070849|0.100231|0.301019|0.500000| |2.309794|2.580899|3.173306|3.418764|2.857457|2.407689|4.774373|4.499248|6.043849|9.817174|35.679047|3.587484|5.675476|0.137595|4.494411|4.728424|3.620666|3.450751|3.356023|6.112662|0.056895|0.066837|0.078877|0.227685|0.227367|0.500000| |4.295060|5.854575|8.873847|6.829995|4.641371|4.014390|7.101412|6.880319|5.932567|4.594490|8.550149|17.631378|12.460068|0.224573|7.386623|4.765360|3.919319|4.167189|5.601345|5.547894|0.099107|0.150519|0.109067|0.104113|0.118300|0.109979|0.500000| |4.784840|7.324892|8.874619|5.566558|4.176049|4.006726|7.087809|4.827236|4.126315|3.374650|6.371678|17.634392|12.404746|0.182170|7.009029|4.618436|4.219091|4.622325|7.030287|5.754025|0.113465|0.225448|0.095854|0.081709|0.086421|0.085859|0.301732|0.500000| |2.975431|3.699268|4.744399|4.221850|3.229861|2.848178|5.368612|4.814066|5.045334|4.771557|11.079801|7.205084|12.396011|0.227154|17.646845|8.821912|5.487223|4.911109|5.618377|7.433697|0.072498|0.100764|0.081308|0.108342|0.119014|0.144858|0.232189|0.175141|0.500000| |3.052398|3.900043|4.624177|3.775395|2.992083|2.781652|5.254231|3.855524|3.749765|3.433923|7.298737|7.116504|12.424559|0.182335|17.593835|8.754784|6.713917|5.731228|6.997521|8.160504|0.075950|0.113713|0.073861|0.083306|0.086605|0.100831|0.184283|0.215049|0.300560|0.500000| |2.575997|3.024803|3.695857|3.560689|2.886941|2.540645|4.926129|4.151389|4.587021|4.774487|12.118952|4.593605|9.321868|0.208722|8.870600|17.564972|8.891277|6.859284|5.711863|13.042249|0.063666|0.081188|0.075252|0.119906|0.109955|0.168793|0.125899|0.113238|0.216126|0.172920|0.500000| |2.335891|2.760852|3.226528|2.964600|2.456923|2.240537|4.386125|3.261005|3.456782|3.543839|8.303133|4.139996|7.592695|0.145155|8.970058|17.551223|8.792965|5.530486|4.901261|12.305090|0.058921|0.077109|0.063523|0.088814|0.087932|0.123190|0.114601|0.111046|0.212912|0.213939|0.303116|0.500000| |2.561718|3.051337|3.376174|2.961957|2.509301|2.377137|4.648207|3.011935|2.977612|2.835193|5.959401|4.152463|7.722369|0.135474|6.765051|8.851551|17.483543|8.899252|6.815572|16.523949|0.065572|0.088121|0.063608|0.073584|0.070097|0.086182|0.103101|0.118360|0.138752|0.196921|0.174154|0.214597|0.500000| 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