Version2.0 2020-01-14T17:51:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 27-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1c2ccccc2c3c(c1=O)[C@@]4(c5ccccc5N(C4=O)Cc6ccc(cc6)F)C(=C(O3)N)C#N C12428102 RHF 6-31G(d) (6D,7F) Cn1c2ccccc2c3c(c1=O)[C@@]4(c5ccccc5N(C4=O)Cc6ccc(cc6)F)C(=C(O3)N)C#N C01[X(C28H19F1N4O3)] 159 C1 578 N#CC1=C(N)Oc2c([C@]31c1ccccc1N(C3=O)Cc1ccc(cc1)F)c(=O)n(c1c2cccc1)C N#CC1=C(N)Oc2c([C@]31c1ccccc1N(C3=O)Cc1ccc(cc1)F)c(=O)n(c1c2cccc1)C CN1C(=O)C2=C(OC(=C(C#N)[C@@]23C(=O)N(Cc4ccc(F)cc4)c5ccccc35)N)c6ccccc16 InChIKey=XTFWXPBORMZZHH-MUUNZHRXSA-N InChI=1S/C28H19FN4O3/c1-32-21-8-4-2-6-18(21)24-23(26(32)34)28(20(14-30)25(31)36-24)19-7-3-5-9-22(19)33(27(28)35)15-16-10-12-17(29)13-11-16/h2-13H,15,31H2,1H3/t28-/m1/s1 InChI=1/C28H19FN4O3/c1-32-21-8-4-2-6-18(21)24-23(26(32)34)28(20(14-30)25(31)36-24)19-7-3-5-9-22(19)33(27(28)35)15-16-10-12-17(29)13-11-16/h2-13H,15,31H2,1H3/t28-/m1/s1 Cn1c2ccccc2c3c(c1=O)[C@@]4(c5ccccc5N(C4=O)Cc6ccc(cc6)F)C(=C(O3)N)C#N C01[X(C28H19F1N4O3)] 159 C01 578 N#CC1=C(N)Oc2c([C@]31c1ccccc1N(C3=O)Cc1ccc(cc1)F)c(=O)n(c1c2cccc1)C N#CC1=C(N)Oc2c([C@]31c1ccccc1N(C3=O)Cc1ccc(cc1)F)c(=O)n(c1c2cccc1)C CN1C(=O)C2=C(OC(=C(C#N)[C@@]23C(=O)N(Cc4ccc(F)cc4)c5ccccc35)N)c6ccccc16 InChIKey=XTFWXPBORMZZHH-MUUNZHRXSA-N InChI=1S/C28H19FN4O3/c1-32-21-8-4-2-6-18(21)24-23(26(32)34)28(20(14-30)25(31)36-24)19-7-3-5-9-22(19)33(27(28)35)15-16-10-12-17(29)13-11-16/h2-13H,15,31H2,1H3/t28-/m1/s1 InChI=1/C28H19FN4O3/c1-32-21-8-4-2-6-18(21)24-23(26(32)34)28(20(14-30)25(31)36-24)19-7-3-5-9-22(19)33(27(28)35)15-16-10-12-17(29)13-11-16/h2-13H,15,31H2,1H3/t28-/m1/s1 3776.2926562472 -1613.2469878 1-A 17403.6914 124 454 578 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.29796 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|2.978147|5.220410|4.006584|3.182002|3.040265|3.489939|4.662860|5.288246|8.177852|6.936679|4.523773|6.822376|7.572993|5.298059|4.667462|3.517816|3.092379|3.248868|4.090126|5.596359|5.281775|8.671914|3.202167|2.844064|3.012318|2.570391|2.203855|2.127719|2.363624|4.408583|14.218568|36.858105| |3.421927|6.311091|5.258374|4.005161|3.853884|4.621442|6.930473|8.101895|14.063146|8.065075|5.162861|7.232197|6.576108|4.723113|4.316307|3.283035|2.861871|2.964206|3.661326|4.988106|4.687444|7.929991|2.927017|2.548280|2.610922|2.247249|1.974307|1.939897|2.163380|3.971784|8.100488|14.213484|73.516695| |2.485225|4.170543|3.265159|2.740707|2.717479|3.175425|4.076651|4.186541|5.462887|4.658927|3.433205|5.357217|5.008049|4.009643|3.745772|3.004579|2.671132|2.757349|3.297072|4.501309|3.978453|6.788945|2.710140|2.505883|2.713251|2.394686|2.056687|1.956026|2.122628|4.188828|7.890833|14.030219|15.297714|53.358707| 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|17.738747|12.571846|5.718071|4.891075|3.615049|3.141846|3.327146|4.257721|4.099565|4.886360|7.828508|15.490810|3.928785|3.762400|3.417328|3.059915|2.977539|3.188082|3.603335|4.958022|3.895809|6.599442|3.325554|2.640263|2.351920|2.016820|1.913942|2.050965|2.407694|3.800896|3.059333|2.871598|5.653560|3.257665|2.579480|3.093444|0.300737|0.500000| |17.593420|12.361011|6.902540|6.765376|4.624911|3.736110|3.758571|4.679267|4.053191|4.342762|6.081183|9.899410|3.381952|3.066499|2.818735|2.502631|2.401278|2.543821|2.879178|4.061492|3.327734|5.966138|2.753910|2.258751|2.067834|1.799278|1.701414|1.796106|2.063995|3.421329|2.806263|2.761273|5.632764|3.191168|2.361108|2.840862|0.299376|0.300811|0.500000| |7.628544|9.666963|8.851421|17.797093|9.006274|5.648659|4.959490|5.630097|4.159200|3.919800|4.694010|6.996964|3.002843|2.727301|2.636506|2.323232|2.149103|2.192808|2.452303|3.345808|2.757499|4.883593|2.220386|1.894433|1.790511|1.585187|1.490328|1.543478|1.732184|3.039666|2.650601|2.762317|5.922667|3.270886|2.215749|2.665520|0.232128|0.148552|0.229911|0.500000| |3.945949|5.704741|5.644069|8.997818|17.719839|8.899827|5.673648|4.965252|3.605488|3.132154|3.293501|4.981005|2.513232|2.269849|2.237252|1.979934|1.815103|1.829216|2.027510|2.761564|2.278967|4.079186|1.837082|1.616890|1.566987|1.410035|1.320393|1.345931|1.481464|2.727262|2.378139|2.601015|5.649144|3.231420|2.020669|2.456774|0.114996|0.089670|0.115007|0.218915|0.500000| |3.107905|4.925618|4.913296|5.630795|8.873939|17.737705|8.944864|5.630621|4.123866|3.282872|3.115242|4.641158|2.675779|2.356146|2.331697|2.022382|1.826235|1.834859|2.057533|2.799638|2.353041|4.215700|1.829706|1.632673|1.620080|1.461668|1.349476|1.352981|1.477102|2.795280|2.693902|3.141660|7.111701|4.051069|2.271268|2.744456|0.086533|0.074281|0.086777|0.124394|0.214038|0.500000| |3.266434|5.707322|5.623868|4.956873|5.668519|8.959367|17.767302|8.928572|7.036743|4.721953|3.925630|5.607534|3.746714|3.104630|3.022238|2.492629|2.206308|2.233417|2.592062|3.526008|3.088323|5.469577|2.215407|1.962554|1.979002|1.757673|1.588575|1.575236|1.730886|3.257624|4.006835|5.223861|14.092225|6.560892|3.174042|3.687107|0.087072|0.080126|0.087435|0.107701|0.124436|0.215219|0.500000| |3.269648|5.421727|3.729204|3.025253|2.738248|2.868849|3.436821|4.093979|5.166076|5.893418|4.841276|7.984262|6.527217|8.933012|17.702116|8.867983|5.637010|4.909107|5.639609|5.865110|4.436595|6.349578|3.285726|2.908863|2.893598|2.494874|2.233199|2.231740|2.508314|4.454850|5.770081|5.088705|8.666228|5.576454|4.751756|5.374693|0.088624|0.091407|0.078106|0.076781|0.066711|0.071228|0.094682|0.500000| |2.652299|3.982724|2.674158|2.315728|2.109962|2.141507|2.409826|2.742861|3.149208|3.574477|3.389429|6.205444|4.005567|5.671482|8.887733|17.725761|8.925005|5.617502|4.973864|4.970911|3.341675|4.923281|3.033480|2.835696|2.767074|2.475936|2.298694|2.329953|2.571828|4.637412|3.579585|3.153061|5.323977|3.779400|3.413675|4.284261|0.073611|0.077057|0.064320|0.061439|0.053304|0.054518|0.065944|0.213830|0.500000| |2.450080|3.531305|2.299132|2.012439|1.818371|1.817257|2.015482|2.298835|2.622667|3.070129|3.049869|6.021428|3.580671|4.982950|5.643949|8.945214|17.714819|8.935659|5.695316|5.616779|3.389644|5.000212|3.683282|3.602353|3.353845|3.017883|2.904121|3.050114|3.403412|5.743092|3.111681|2.645908|4.395011|3.191171|3.134331|4.107047|0.066464|0.074056|0.060460|0.054479|0.046448|0.046429|0.054849|0.124038|0.215796|0.500000| |2.633548|3.798175|2.405153|2.072655|1.850428|1.843825|2.061081|2.392914|2.788930|3.409386|3.428077|7.203412|4.225558|5.616669|4.913276|5.616742|8.867941|17.754796|8.881409|9.200330|4.624825|6.643491|6.601472|6.531099|5.274106|4.320173|4.140928|4.640429|5.905296|7.496057|3.494793|2.829344|4.614617|3.340837|3.596316|4.730807|0.068464|0.081815|0.065910|0.056165|0.047029|0.046805|0.055890|0.106830|0.123809|0.215114|0.500000| |3.002314|4.394705|2.755319|2.339227|2.069609|2.060561|2.322130|2.737486|3.214278|3.976477|4.035943|8.495827|4.783704|4.454960|3.409343|3.129253|3.484557|4.630620|5.692718|12.770685|7.692438|14.138567|17.629902|8.881338|6.391591|4.501443|4.018030|4.428767|6.198839|7.089464|3.922215|3.179610|5.227493|3.674660|3.882687|4.937494|0.072758|0.092983|0.079407|0.063017|0.052165|0.051861|0.062543|0.082764|0.073910|0.085190|0.133589|0.500000| |3.103104|4.389819|2.681176|2.292193|2.006937|1.970368|2.195874|2.598377|3.001041|3.769781|4.041318|9.166007|4.465766|4.799540|3.768927|3.658761|4.378440|6.298763|6.900371|12.530676|6.100234|9.444071|17.558008|8.882934|5.598311|4.188674|4.005592|4.772208|7.292587|7.069985|3.514358|2.868903|4.797576|3.322900|3.443369|4.394437|0.076591|0.099837|0.079639|0.062674|0.050854|0.049529|0.058601|0.088166|0.084947|0.107289|0.198513|0.303052|0.500000| 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