Version2.1 2021-01-13T10:08:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)n2c3c(c(=O)[nH]c2=O)[C@@](C(=O)N3)(C(F)(F)F)NC(=O)c4ccccc4Cl C01875554 RHF 6-31G(d) (6D,7F) c1ccc(cc1)n2c3c(c(=O)[nH]c2=O)[C@@](C(=O)N3)(C(F)(F)F)NC(=O)c4ccccc4Cl C01[X(C20H12Cl1F3N4O4)] 126 C1 508 Clc1ccccc1C(=O)N[C@]1(C(=O)Nc2c1c(=O)[nH]c(=O)n2c1ccccc1)C(F)(F)F Clc1ccccc1C(=O)N[C@]1(C(=O)Nc2c1c(=O)[nH]c(=O)n2c1ccccc1)C(F)(F)F FC(F)(F)[C@]1(NC(=O)c2ccccc2Cl)C(=O)NC3=C1C(=O)NC(=O)N3c4ccccc4 InChIKey=BMEUOUBFMLMMMY-LJQANCHMSA-N InChI=1S/C20H12ClF3N4O4/c21-12-9-5-4-8-11(12)15(29)27-19(20(22,23)24)13-14(25-17(19)31)28(18(32)26-16(13)30)10-6-2-1-3-7-10/h1-9H,(H,25,31)(H,27,29)(H,26,30,32)/t19-/m1/s1 InChI=1/C20H12ClF3N4O4/c21-12-9-5-4-8-11(12)15(29)27-19(20(22,23)24)13-14(25-17(19)31)28(18(32)26-16(13)30)10-6-2-1-3-7-10/h1-9H,(H,25,31)(H,27,29)(H,26,30,32)/t19-/m1/s1/f/h25-27H c1ccc(cc1)n2c3c(c(=O)[nH]c2=O)[C@@](C(=O)N3)(C(F)(F)F)NC(=O)c4ccccc4Cl C01[X(C20H12Cl1F3N4O4)] 126 C01 508 Clc1ccccc1C(=O)N[C@]1(C(=O)Nc2c1c(=O)[nH]c(=O)n2c1ccccc1)C(F)(F)F O=C1NC(=O)[C]2[C](N1[C]1[CH][CH][CH][CH][CH]1)NC(=O)[C@@]2(NC(=O)[C]1[CH][CH][CH][CH][C]1Cl)C(F)(F)F FC(F)(F)[C@@]1(NC(=O)[C]2[CH][CH][CH][CH][C]2Cl)[C]3[C](NC1=O)N([C]4[CH][CH][CH][CH][CH]4)C(=O)NC3=O InChIKey=BMEUOUBFMLMMMY-LJQANCHMSA-N InChI=1S/C20H12ClF3N4O4/c21-12-9-5-4-8-11(12)15(29)27-19(20(22,23)24)13-14(25-17(19)31)28(18(32)26-16(13)30)10-6-2-1-3-7-10/h1-9H,(H,25,31)(H,27,29)(H,26,30,32)/t19-/m1/s1 InChI=1/C20H12ClF3N4O4/c21-12-9-5-4-8-11(12)15(29)27-19(20(22,23)24)13-14(25-17(19)31)28(18(32)26-16(13)30)10-6-2-1-3-7-10/h1-9H,(H,25,31)(H,27,29)(H,26,30,32)/t19-/m1/s1/f/h25-27H 3545.9470318818 -2039.4987047 1-A 13754.4309 118 390 508 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5577.30 5582.08 0.328696 0.353620 0.354564 0.270373 -2039.170008 -2039.145085 -2039.144141 -2039.228332 2.823780D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE c1ccc(cc1)n2c3c(c(=O)[nH]c2=O)[C@@](C(=O)N3)(C(F)(F)F)NC(=O)c4ccccc4Cl C01875554 RHF 6-31G(d) (6D,10F) C1 464.049918 |X|Y|Z| 53.211210 45.742438 93.971382 61.156040 23 6 7 19 4 |36.858105| |13.750264|36.858105| |7.937659|13.747907|36.858105| |6.911262|7.969165|13.762814|36.858105| |7.936592|6.859806|7.904724|13.767451|36.858105| |13.740422|7.927440|6.862147|7.974537|13.761647|36.858105| |4.539784|5.141280|7.815710|13.229094|7.805128|5.140160|53.358707| |3.786172|4.250290|5.910258|7.800128|5.696829|4.168843|19.119796|36.858105| |2.992305|3.298304|4.267327|5.135923|4.167509|3.251724|10.812254|14.112447|36.858105| |2.708352|2.967899|3.768341|4.451261|3.697610|2.933670|9.123817|7.915392|13.311239|36.858105| |2.316786|2.516705|3.075377|3.482278|3.005564|2.478574|6.425839|5.384842|8.058094|15.884420|73.516695| |2.999482|3.285108|4.248257|5.200719|4.249770|3.287218|11.105802|7.226747|8.120743|13.638520|15.039366|53.358707| |2.710407|2.936551|3.653928|4.287627|3.665159|2.943782|8.045617|5.242330|5.855550|9.314789|13.850793|25.968425|0.500000| |3.777687|4.173454|5.721998|7.773391|5.853288|4.226192|18.514576|8.020339|6.783976|7.637219|9.551025|18.951108|0.264145|36.858105| |3.895567|4.211146|5.445520|6.938970|5.746366|4.349570|11.440215|5.490706|4.766417|5.342415|7.528160|11.525411|0.217110|16.023046|73.516695| |2.659069|2.908354|3.573484|4.021608|3.431592|2.830045|7.122254|8.192775|12.655468|7.154006|10.772935|6.802561|0.113560|4.447804|6.191838|36.858105| |3.053179|3.361505|4.106202|4.518077|3.842722|3.211458|7.304841|8.429983|8.043164|5.045237|7.489613|5.641065|0.095236|4.126717|5.916503|12.210305|36.858105| |2.818426|3.067011|3.558316|3.745909|3.318350|2.908345|5.615426|5.621068|5.407439|3.879608|6.083669|4.493685|0.078675|3.309544|4.953705|7.733739|16.185713|73.516695| |3.877224|4.328549|5.652492|6.679371|5.302522|4.163866|10.865621|13.993285|8.457518|5.307478|7.353639|6.493529|0.106033|5.223708|7.288697|8.060136|13.731084|14.828283|53.358707| |2.349628|2.477482|2.917415|3.324332|3.035570|2.547921|5.587372|5.613248|7.542067|5.582008|9.308490|5.625053|0.098617|3.668675|5.330789|12.426225|7.620355|11.082412|7.702349|36.858105| |2.122305|2.230193|2.609450|2.962406|2.724985|2.300639|5.010562|4.668380|6.512570|5.862572|11.042926|5.736233|0.104235|3.532799|5.200726|8.109672|5.182579|7.844353|5.887060|14.437318|97.533100| |2.135874|2.245270|2.574058|2.833825|2.624583|2.277885|4.509691|4.294953|5.171672|4.116122|7.134956|4.418809|0.079850|2.967487|4.461895|8.059570|6.544096|11.464573|6.349296|14.488777|20.180668|97.533100| |2.507271|2.574292|3.000054|3.544300|3.378314|2.800117|5.839430|5.689497|6.675047|5.011824|7.951698|5.488007|0.095936|3.750078|5.499732|8.120227|6.858214|10.142177|7.955428|14.439166|20.059623|20.108574|97.533100| 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