Version2.4 2021-04-30T09:12:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(c(c1)F)C(=O)[O-])NC(=O)C[C@H]2CCC[NH2+]2 C42170776 RHF 6-31G(d) (6D,7F) c1cc(c(c(c1)F)C(=O)[O-])NC(=O)C[C@H]2CCC[NH2+]2 C01[X(C13H15F1N2O3)] 96 C1 315 O=C(C[C@H]1CCC[NH2+]1)Nc1cccc(c1C(=O)[O-])F O=C(C[C@H]1CCC[NH2+]1)Nc1cccc(c1C(=O)[O-])F [O-]C(=O)c1c(F)cccc1NC(=O)C[C@H]2CCC[NH2+]2 InChIKey=QPLQNPILZZJWSW-MRVPVSSYSA-N InChI=1S/C13H15FN2O3/c14-9-4-1-5-10(12(9)13(18)19)16-11(17)7-8-3-2-6-15-8/h1,4-5,8,15H,2-3,6-7H2,(H,16,17)(H,18,19)/t8-/m1/s1 InChI=1/C13H15FN2O3/c14-9-4-1-5-10(12(9)13(18)19)16-11(17)7-8-3-2-6-15-8/h1,4-5,8,15H,2-3,6-7H2,(H,16,17)(H,18,19)/t8-/m1/s1/f/h15-16H c1cc(c(c(c1)F)C(=O)[O-])NC(=O)C[C@H]2CCC[NH2+]2 C01[X(C13H15F1N2O3)] 96 C01 315 O=C(C[C@H]1CCC[NH2+]1)Nc1cccc(c1C(=O)[O-])F [O][C]([NH][C]1[CH][CH][CH][C]([C]1[C]([O])=O)F)C[C@H]1CCC[NH2]1 [O][C](C[C@H]1CCC[NH2]1)N[C]2[CH][CH][CH][C](F)[C]2C([O])=O InChIKey=BDAQMOAMFSJNHZ-MRVPVSSYSA-N InChI=1S/C13H15FN2O3/c14-9-4-1-5-10(12(9)13(18)19)16-11(17)7-8-3-2-6-15-8/h1,4-5,8H,2-3,6-7,15H2,(H,16,17)/t8-/m1/s1 InChI=1/C13H15FN2O3/c14-9-4-1-5-10(12(9)13(18)19)16-11(17)7-8-3-2-6-15-8/h1,4-5,8H,2-3,6-7,15H2,(H,16,17)/t8-/m1/s1/f/h16H 1426.3044828911 -933.9119895 1-A 7179.0948 70 245 315 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.25801 -20.55134 -20.42811 -20.41775 -15.74741 -15.57670 -11.37377 -11.36548 -11.36026 -11.31176 -11.30701 -11.28808 -11.28780 -11.27191 -11.26212 -11.21560 -11.19991 -11.19819 -11.19682 -1.57952 -1.41803 -1.39344 -1.31810 -1.25473 -1.20888 -1.15509 -1.13248 -1.11997 -1.03162 -0.99517 -0.98286 -0.93748 -0.89838 -0.85689 -0.85110 -0.82768 -0.77929 -0.76662 -0.73392 -0.72787 -0.71546 -0.71265 -0.69113 -0.65510 -0.65260 -0.64641 -0.64069 -0.63141 -0.61926 -0.61493 -0.60926 -0.59696 -0.58598 -0.56913 -0.56381 -0.55743 -0.55605 -0.54267 -0.52400 -0.51516 -0.50456 -0.49545 -0.47358 -0.44327 -0.42291 -0.34275 -0.32639 -0.32193 -0.29575 -0.28638 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11490 0.14106 0.15174 0.17042 0.18396 0.19413 0.21115 0.22193 0.23418 0.23999 0.24874 0.25651 0.26054 0.27451 0.27727 0.30598 0.32369 0.32987 0.33204 0.34272 0.35456 0.36098 0.36813 0.38075 0.40451 0.43479 0.44613 0.45669 0.47879 0.49125 0.51853 0.54454 0.57330 0.58780 0.59700 0.61774 0.62973 0.64329 0.64934 0.66564 0.68497 0.69008 0.71863 0.72391 0.73846 0.76233 0.77416 0.78906 0.79103 0.80488 0.81875 0.82785 0.83430 0.83868 0.84134 0.85088 0.85817 0.86481 0.87214 0.88214 0.89238 0.89563 0.91731 0.92553 0.93527 0.94922 0.95456 0.96003 0.97921 0.98800 1.00434 1.01222 1.02645 1.04436 1.05231 1.05479 1.06361 1.07287 1.08239 1.08868 1.09694 1.10794 1.11739 1.12298 1.12731 1.13258 1.14617 1.15257 1.16060 1.16854 1.17555 1.18414 1.18961 1.19900 1.20580 1.23623 1.25497 1.28726 1.29842 1.31315 1.33723 1.35121 1.35902 1.37624 1.40324 1.41644 1.42516 1.44206 1.46155 1.47773 1.50586 1.51128 1.52680 1.53397 1.54947 1.56770 1.59873 1.60182 1.61443 1.63438 1.68266 1.70161 1.73207 1.73280 1.75184 1.76315 1.77608 1.78155 1.79376 1.79929 1.80874 1.84100 1.86146 1.87285 1.89347 1.93086 1.95215 1.97249 1.99081 2.00554 2.00938 2.02249 2.03442 2.05222 2.05945 2.08770 2.09419 2.10228 2.12527 2.13714 2.14475 2.15708 2.17689 2.18231 2.19121 2.20276 2.23027 2.23256 2.24644 2.25323 2.25887 2.28004 2.29221 2.29969 2.30951 2.31573 2.32195 2.34061 2.34752 2.36947 2.37847 2.39157 2.40552 2.42061 2.42632 2.43948 2.45239 2.45514 2.49164 2.50428 2.52367 2.54971 2.55582 2.57935 2.59845 2.64145 2.64427 2.66464 2.68898 2.69475 2.72314 2.73022 2.74848 2.78161 2.79290 2.81582 2.84750 2.87533 2.88528 2.89985 2.92611 2.93683 2.94039 2.97904 2.99611 3.01340 3.03167 3.04907 3.08998 3.11040 3.13028 3.13288 3.18870 3.19887 3.21954 3.29903 3.32772 3.35344 3.40644 3.45866 3.49596 3.54381 3.59785 3.66723 3.79236 3.90670 4.29316 4.44849 4.52697 4.54571 4.55572 4.56760 4.58861 4.59352 4.64807 4.74746 4.77169 4.81271 4.89238 4.95078 4.96619 4.99967 5.01822 5.24272 5.98809 10.91930 24.1192 -7.5844 0.4280 25.2872 |XX|YY|ZZ|XY|XZ|YZ| -74.2651 -128.6403 -106.8021 23.8972 9.3578 -2.8342 |XX|YY|ZZ|XY|XZ|YZ| 28.9707 -25.4045 -3.5663 23.8972 9.3578 -2.8342 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 436.2644 -63.5320 8.7531 65.6831 -110.6174 2.8161 29.1493 5.9969 -5.7118 4.5758 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -6570.0863 -1513.6061 -174.6493 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-933.662856 2.134328D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(c(c1)F)C(=O)[O-])NC(=O)C[C@H]2CCC[NH2+]2 C42170776 RHF 6-31G(d) (6D,10F) C1 266.106671 |X|Y|Z| 33.118805 12.326777 77.003722 31.560603 14 6 7 12 2 |36.858105| |13.766635|36.858105| |7.981016|13.730964|36.858105| |6.762843|7.768026|13.534707|36.858105| |7.999628|6.916919|8.061208|13.728796|36.858105| |13.816039|7.943138|6.915663|7.811531|13.772448|36.858105| |5.358585|4.677438|5.301844|8.084175|14.423374|8.317791|97.533100| |4.353695|4.897338|7.318548|12.214976|7.387087|4.921636|14.781623|36.858105| |3.771868|4.466221|6.605164|8.000498|5.248614|3.964855|10.478805|15.141420|73.516695| |3.793431|3.981221|5.266574|8.062829|6.630260|4.492760|16.099989|15.792195|15.271020|73.516695| |5.146544|7.759046|13.483481|8.017301|5.250014|4.573153|9.062937|6.704811|13.572946|8.472908|53.358707| |4.320847|6.277389|7.694349|5.234989|3.954981|3.698564|7.168414|4.661606|9.483782|6.488372|19.840598|36.858105| |4.394314|6.363284|6.351743|4.383839|3.582192|3.565635|6.515836|3.750344|7.174034|5.477045|11.360821|15.498687|73.516695| |3.233574|4.202425|5.062577|4.085528|3.187553|2.925186|6.117722|4.110433|8.996789|5.923311|10.926838|12.424743|14.227378|36.858105| |2.786262|3.492816|3.842193|3.165933|2.620098|2.492191|5.120326|3.116808|6.484546|4.691204|7.103521|7.566090|12.362133|12.554854|36.858105| |2.840449|3.558468|3.810875|3.110497|2.607282|2.513496|5.078874|2.994389|6.163221|4.498491|6.826820|6.998986|12.165670|8.890782|17.587884|0.500000| |2.290014|2.746520|3.009302|2.622374|2.220828|2.102615|4.464657|2.675804|5.557863|4.151837|5.229494|4.836652|7.989984|7.275751|12.503016|0.245760|36.858105| |2.093322|2.464991|2.592089|2.260404|1.968529|1.905611|3.974829|2.252688|4.514415|3.557218|4.277734|3.903053|7.038274|4.971090|7.864880|0.192591|12.331796|36.858105| |2.305929|2.747262|2.804398|2.378991|2.082257|2.051776|4.144732|2.297272|4.507632|3.612278|4.578485|4.356500|8.582400|5.068529|7.936407|0.198823|7.729644|12.315986|36.858105| |2.747207|3.408116|3.546888|2.901872|2.470223|2.412812|4.819436|2.772835|5.494316|4.264972|6.106179|6.442434|12.988184|7.661087|12.665939|0.256543|8.130648|7.925823|12.767256|53.358707| |2.694296|3.311582|3.495802|2.906896|2.470231|2.393636|4.843479|2.815063|5.544842|4.368781|5.975488|6.069997|11.630247|7.306855|9.217210|0.182609|7.159793|6.688945|9.176796|25.714583|0.500000| |3.107856|3.948782|3.957939|3.120597|2.666683|2.652719|5.113749|2.873266|5.579405|4.387439|6.692601|7.376990|18.229786|7.091169|9.301743|0.233061|5.889508|5.762993|8.794845|25.417403|0.327820|0.500000| |17.712102|8.936301|5.664282|4.894166|5.672206|8.945916|9.702883|3.494787|5.546779|5.575801|5.660903|3.735020|7.066188|2.875984|2.568714|0.073334|2.133716|1.990839|2.213598|3.521543|0.070153|0.081740|0.500000| |8.901258|17.808765|8.921285|5.579579|4.982027|5.650339|8.335166|4.021279|6.894445|5.931240|9.612789|6.826747|14.450361|4.414010|3.831084|0.110286|2.934877|2.681558|3.081791|5.264461|0.102174|0.130273|0.214619|0.500000| |8.855957|5.630224|4.976693|5.617108|8.983261|17.740453|17.235962|4.053982|5.919352|6.953121|4.950297|3.064030|5.325574|2.511146|2.187699|0.061385|1.880372|1.723836|1.848562|2.904267|0.058883|0.064651|0.212961|0.123706|0.500000| |4.349686|5.797250|9.528501|8.105310|5.111187|4.175426|9.294082|8.635604|22.099102|10.051253|24.861886|9.308664|10.588230|7.636339|4.849431|0.127150|3.793659|3.021104|3.100353|5.442054|0.110382|0.115495|0.098952|0.143514|0.094457|0.500000| |3.084201|3.906946|4.864229|4.149705|3.203813|2.870188|6.249527|4.414526|10.402988|6.280003|10.262065|8.791613|10.571179|17.591009|8.909685|0.210814|6.588660|4.430781|4.209100|7.577887|0.146631|0.144261|0.075679|0.109795|0.068723|0.234085|0.500000| |3.034589|3.834079|4.629126|3.918069|3.079125|2.798233|6.000300|4.088972|8.827943|6.038870|9.262249|8.882811|11.521468|17.504241|8.842070|0.173666|6.653508|4.671862|4.726529|9.425384|0.215701|0.171369|0.075108|0.109462|0.067245|0.190264|0.304648|0.500000| |2.186443|2.592718|2.863067|2.543160|2.159801|2.031225|4.383389|2.634913|5.544086|4.097517|4.920996|4.320181|6.967681|6.248765|8.785071|0.216333|17.616922|8.658617|5.687133|7.858111|0.142943|0.129433|0.056500|0.075879|0.050663|0.102009|0.180334|0.154161|0.500000| |2.217007|2.637024|2.929169|2.601777|2.198289|2.060687|4.454169|2.712661|5.644215|4.252300|5.065843|4.541331|7.334579|6.891058|8.854433|0.173954|17.547740|8.726043|6.291433|9.434226|0.199276|0.143436|0.057133|0.077028|0.051294|0.104406|0.173568|0.204748|0.302835|0.500000| 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