Version2.0 2020-07-29T08:56:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 04-Jun-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1c2nc(no2)c3ccc(c(c3)F)N4CCC[C@H](C4)C(=O)NCCC5=CCCCC5)F C40898978 RHF 6-31G(d) (6D,7F) c1cc(ccc1c2nc(no2)c3ccc(c(c3)F)N4CCC[C@H](C4)C(=O)NCCC5=CCCCC5)F C01[X(C28H30F2N4O2)] 192 C1 600 O=C([C@@H]1CCCN(C1)c1ccc(cc1F)c1noc(n1)c1ccc(cc1)F)NCCC1=CCCCC1 O=C([C@@H]1CCCN(C1)c1ccc(cc1F)c1noc(n1)c1ccc(cc1)F)NCCC1=CCCCC1 Fc1ccc(cc1)c2onc(n2)c3ccc(N4CCC[C@H](C4)C(=O)NCCC5=CCCCC5)c(F)c3 InChIKey=IOKUYGDHHUFTMM-JOCHJYFZSA-N InChI=1S/C28H30F2N4O2/c29-23-11-8-20(9-12-23)28-32-26(33-36-28)21-10-13-25(24(30)17-21)34-16-4-7-22(18-34)27(35)31-15-14-19-5-2-1-3-6-19/h5,8-13,17,22H,1-4,6-7,14-16,18H2,(H,31,35)/t22-/m1/s1 InChI=1/C28H30F2N4O2/c29-23-11-8-20(9-12-23)28-32-26(33-36-28)21-10-13-25(24(30)17-21)34-16-4-7-22(18-34)27(35)31-15-14-19-5-2-1-3-6-19/h5,8-13,17,22H,1-4,6-7,14-16,18H2,(H,31,35)/t22-/m1/s1/f/h31H c1cc(ccc1c2nc(no2)c3ccc(c(c3)F)N4CCC[C@H](C4)C(=O)NCCC5=CCCCC5)F C01[X(C28H30F2N4O2)] 192 C01 600 O=C([C@@H]1CCCN(C1)c1ccc(cc1F)c1noc(n1)c1ccc(cc1)F)NCCC1=CCCCC1 O=C([C@@H]1CCC[N@@](C1)[C]1[CH][CH][C]([CH][C]1F)[C]1[N]O[C]([N]1)[C]1[CH][CH][C]([CH][CH]1)F)NCCC1=CCCCC1 F[C]1[CH][CH][C]([CH][CH]1)[C]2[N][C]([N]O2)[C]3[CH][CH][C]([C](F)[CH]3)N4CCC[C@H](C4)C(=O)NCCC5=CCCCC5 InChIKey=IOKUYGDHHUFTMM-JOCHJYFZSA-N InChI=1S/C28H30F2N4O2/c29-23-11-8-20(9-12-23)28-32-26(33-36-28)21-10-13-25(24(30)17-21)34-16-4-7-22(18-34)27(35)31-15-14-19-5-2-1-3-6-19/h5,8-13,17,22H,1-4,6-7,14-16,18H2,(H,31,35)/t22-/m1/s1 InChI=1/C28H30F2N4O2/c29-23-11-8-20(9-12-23)28-32-26(33-36-28)21-10-13-25(24(30)17-21)34-16-4-7-22(18-34)27(35)31-15-14-19-5-2-1-3-6-19/h5,8-13,17,22H,1-4,6-7,14-16,18H2,(H,31,35)/t22-/m1/s1/f/h31H 3389.6629534306 -1644.1669819 1-A 46470.6932 130 470 600 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4911.78 4915.04 4922.50 5602.94 0.584698 0.614527 0.615471 0.516343 -1643.582284 -1643.552455 -1643.551511 -1643.650639 3.324769D-04 MUNgauss RevisionA2.0 retrievium 29-Jul-2020 DUDE c1cc(ccc1c2nc(no2)c3ccc(c(c3)F)N4CCC[C@H](C4)C(=O)NCCC5=CCCCC5)F C40898978 RHF 6-31G(d) (6D,10F) C1 492.233683 |X|Y|Z| 207.954310 48.727086 29.178270 66.619183 33 6 7 8 28 4 1 |36.858105| |13.799439|36.858105| |8.028013|13.798641|36.858105| |6.849701|7.872930|13.812764|36.858105| |7.909081|6.848481|8.026617|13.782997|36.858105| |13.685762|7.921729|6.947722|7.921337|13.695015|36.858105| |7.724223|5.096237|4.528000|5.078895|7.669480|13.000477|36.858105| |6.479888|4.410614|3.744377|3.913005|5.155153|7.717099|14.861693|53.358707| |4.489004|3.396266|3.052283|3.280013|4.232945|5.422640|9.221347|18.926442|36.858105| |4.120523|3.229975|3.044878|3.430018|4.561868|5.357330|8.805831|11.659805|14.846413|53.358707| |5.220062|3.970231|3.820426|4.538647|6.766161|7.955809|14.532870|11.987183|9.107491|18.826448|73.516695| |3.513096|2.800254|2.515944|2.632460|3.199737|3.896485|5.463895|10.387512|12.940696|10.685599|9.604117|36.858105| |2.848417|2.362138|2.181629|2.307637|2.755383|3.174547|4.192294|6.913897|7.648020|8.948668|8.003343|13.742279|36.858105| |2.434665|2.069645|1.911662|1.991489|2.311081|2.623752|3.270323|5.291945|5.066585|6.057586|6.043442|7.924168|13.762032|36.858105| |2.398624|2.048863|1.864894|1.905339|2.177996|2.501860|3.040426|5.032365|4.444097|5.072561|5.358465|6.768412|7.861014|13.682380|36.858105| |2.773371|2.326347|2.070075|2.086077|2.392092|2.831833|3.465526|6.066445|5.107390|5.393562|5.818201|7.990959|6.958408|8.046199|13.673906|36.858105| |3.434567|2.765771|2.423918|2.454219|2.888465|3.555866|4.607428|8.929770|7.696079|7.080822|7.458347|13.698650|7.957054|6.893755|7.838247|13.896946|36.858105| |2.604336|2.228023|1.966637|1.945547|2.183050|2.570786|3.008385|5.127161|3.974041|4.346641|4.944791|5.306745|4.679849|5.307672|8.116569|14.289708|8.216189|97.533100| |2.061351|1.800726|1.649856|1.674554|1.878915|2.120586|2.488371|3.979525|3.347253|3.986567|4.383829|4.514673|5.102220|7.701768|13.545617|7.883120|5.155663|15.724297|53.358707| |1.951613|1.721955|1.576414|1.588712|1.764634|1.983897|2.286145|3.620296|2.953313|3.541878|3.989892|3.794492|4.084880|5.458316|7.860692|6.207553|4.383172|14.291062|17.728633|36.858105| |1.724880|1.546400|1.422124|1.425286|1.562183|1.736998|1.958425|3.041986|2.422264|2.958933|3.411578|2.966395|3.141211|3.951536|5.121038|4.428936|3.373397|10.986255|10.584569|12.499925|36.858105| |1.581290|1.425724|1.325139|1.337551|1.464096|1.608125|1.809331|2.764738|2.225264|2.781266|3.202044|2.686991|2.942537|3.724600|4.451144|3.674347|2.920596|8.534875|8.978990|7.566687|12.468578|36.858105| |1.649344|1.478439|1.376246|1.396884|1.538958|1.691574|1.922198|2.943393|2.407595|3.016048|3.428926|2.949517|3.316461|4.338147|5.114466|3.997905|3.156600|8.878679|10.622405|6.556002|7.578231|12.399798|36.858105| 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|1.416024|1.288776|1.214358|1.235322|1.346454|1.454122|1.622533|2.420299|1.952118|2.515300|2.919360|2.274360|2.524664|3.036631|3.248868|2.756887|2.355484|6.128534|5.459121|3.568630|4.039181|5.599289|7.821167|0.211324|5.330740|14.112858|15.109498|53.358707| |1.295606|1.187881|1.127612|1.149991|1.247219|1.333656|1.476005|2.172587|1.744390|2.280817|2.671755|1.988942|2.201639|2.567947|2.658736|2.303929|2.026856|5.091065|4.244349|2.846900|3.143982|4.097204|4.998669|0.133826|3.942531|7.754390|12.149348|17.869735|36.858105| |1.197875|1.104989|1.050369|1.067899|1.151342|1.227246|1.347265|1.975153|1.570896|2.055737|2.430015|1.774039|1.940303|2.236109|2.330258|2.053897|1.817013|4.602492|3.711163|2.612273|2.963309|3.845470|4.171644|0.110389|3.297462|5.807682|9.853422|10.413862|12.415422|36.858105| 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|5.324492|8.183882|14.380720|8.186226|5.323015|4.684508|3.443705|4.057833|2.518905|3.424422|5.388956|2.145107|1.894851|1.689102|1.657253|1.823644|2.089433|3.945578|2.023953|1.430190|1.304061|1.219316|1.260849|0.035469|1.374675|1.172491|2.040444|1.529356|1.048495|0.981359|0.922094|0.884110|0.834003|0.820333|0.863469|0.909683|97.533100| |17.752145|8.928131|5.682309|4.942682|5.641180|8.926289|7.166732|9.876341|4.768026|5.563428|8.549684|3.845189|3.025238|2.604907|2.621497|3.122788|3.937301|6.679136|3.047938|2.122968|1.867504|1.691949|1.761054|0.049926|1.972808|1.580837|2.711683|2.031452|1.355377|1.252025|1.152146|1.093549|1.014524|0.992044|1.051343|1.126745|9.619692|0.500000| 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