Version2.4 2021-04-30T21:38:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)N2[C@@H](CNC2=O)c3ccco3 C57545531 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)N2[C@@H](CNC2=O)c3ccco3 C01[X(C14H14N2O3)] 93 C1 313 COc1ccc(cc1)N1C(=O)NC[C@H]1c1ccco1 COc1ccc(cc1)N1C(=O)NC[C@H]1c1ccco1 COc1ccc(cc1)N2[C@@H](CNC2=O)c3occc3 InChIKey=SQGDRMCRNHXDQP-LBPRGKRZSA-N InChI=1S/C14H14N2O3/c1-18-11-6-4-10(5-7-11)16-12(9-15-14(16)17)13-3-2-8-19-13/h2-8,12H,9H2,1H3,(H,15,17)/t12-/m0/s1 InChI=1/C14H14N2O3/c1-18-11-6-4-10(5-7-11)16-12(9-15-14(16)17)13-3-2-8-19-13/h2-8,12H,9H2,1H3,(H,15,17)/t12-/m0/s1/f/h15H COc1ccc(cc1)N2[C@@H](CNC2=O)c3ccco3 C01[X(C14H14N2O3)] 93 C01 313 COc1ccc(cc1)N1C(=O)NC[C@H]1c1ccco1 CO[C]1[CH][CH][C]([CH][CH]1)N1C(=O)NC[C@H]1C1=[CH][CH]=CO1 CO[C]1[CH][CH][C]([CH][CH]1)N2[C@@H](CNC2=O)c3occc3 InChIKey=SQGDRMCRNHXDQP-LBPRGKRZSA-N InChI=1S/C14H14N2O3/c1-18-11-6-4-10(5-7-11)16-12(9-15-14(16)17)13-3-2-8-19-13/h2-8,12H,9H2,1H3,(H,15,17)/t12-/m0/s1 InChI=1/C14H14N2O3/c1-18-11-6-4-10(5-7-11)16-12(9-15-14(16)17)13-3-2-8-19-13/h2-8,12H,9H2,1H3,(H,15,17)/t12-/m0/s1/f/h15H 1424.6803326386 -871.7778221 1-A 5290.4942 68 245 313 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.63044 -20.58602 -20.50586 -15.58310 -15.57268 -11.36078 -11.29537 -11.29417 -11.28835 -11.28651 -11.27970 -11.27699 -11.25934 -11.23412 -11.23189 -11.23013 -11.22874 -11.22447 -11.22181 -1.47394 -1.41534 -1.39666 -1.29001 -1.20961 -1.13927 -1.09068 -1.06180 -1.02145 -1.01244 -0.98207 -0.94363 -0.87612 -0.85124 -0.83159 -0.81986 -0.77479 -0.76532 -0.73983 -0.71882 -0.70232 -0.67508 -0.67050 -0.65709 -0.65610 -0.64116 -0.62904 -0.61869 -0.59509 -0.59452 -0.58877 -0.58432 -0.57027 -0.56406 -0.56282 -0.55316 -0.54041 -0.52656 -0.52157 -0.51764 -0.47942 -0.46441 -0.42309 -0.39724 -0.39360 -0.38341 -0.33650 -0.32032 -0.29983 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.14473 0.15940 0.16469 0.22205 0.23933 0.24209 0.24783 0.25834 0.26716 0.28046 0.28673 0.29975 0.30066 0.30737 0.31253 0.32094 0.32610 0.32780 0.33654 0.34647 0.35902 0.37199 0.38212 0.39142 0.39896 0.43255 0.44378 0.45585 0.48555 0.49044 0.50370 0.51858 0.53202 0.53883 0.55818 0.57319 0.59955 0.64890 0.67132 0.67740 0.70539 0.71965 0.72096 0.73856 0.74416 0.75543 0.77052 0.77711 0.78849 0.79611 0.79963 0.80295 0.81275 0.82086 0.82590 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0.8446 0.5659 0.6096 0.5518 0.6606 0.5865 0.8146 0.8197 0.3546 0.5571 0.4023 0.6492 0.6706 0.8533 0.4721 0.8560 0.5046 0.7747 0.6442 0.3733 0.2464 0.1822 0.7250 0.6832 0.8570 0.6349 0.7501 0.2910 0.7868 0.7807 0.8568 0.7888 0.7006 0.8570 0.3474 0.8563 0.4347 0.6637 0.3886 0.3867 0.0478 0.2706 0.8523 0.6618 0.6571 0.7165 0.8341 0.3901 0.2632 0.8416 0.3883 0.2776 0.4511 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 6 8 6 6 6 6 6 6 7 6 1 6 7 6 8 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 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 3048.08528 6937.21232 8486.58366 0.99987 0.01000 -0.01277 -0.01030 0.99967 -0.02370 0.01253 0.02383 0.99964 1 0.02842 0.01249 0.01021 0.59209 0.26015 0.21266 32.96 46.39 68.82 90.06 101.70 141.55 182.21 272.35 301.62 310.00 368.58 398.95 400.88 528.02 583.87 627.52 663.71 678.97 738.86 774.70 836.84 902.26 949.45 988.18 1012.44 1063.91 1107.09 1149.25 1188.73 1231.46 1239.21 1255.20 1308.37 1325.40 1356.23 1365.99 1400.29 1444.65 1451.36 1520.28 1537.44 1565.06 1568.15 1587.70 1608.55 1666.67 1696.76 1707.26 1727.07 1737.55 1817.57 1844.19 1856.87 1862.27 1865.61 1912.51 1919.39 1935.37 1995.92 2004.84 2018.99 2063.67 2092.21 2142.67 2163.42 2243.01 2249.84 2276.98 2308.41 2347.93 2375.58 2389.76 2420.56 2450.04 2455.58 2560.01 2607.31 2624.73 2867.17 4606.80 4615.99 4698.16 4706.25 4737.43 4786.26 4847.65 4881.69 4886.45 4907.94 4940.42 4959.67 5011.51 5594.78 0.284481 0.299726 0.300671 0.239043 -871.493341 -871.478096 -871.477151 -871.538779 2.067013D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE COc1ccc(cc1)N2[C@@H](CNC2=O)c3ccco3 C57545531 RHF 6-31G(d) (6D,10F) C1 258.100442 |X|Y|Z| 58.736788 36.367762 22.756597 36.495952 16 6 7 8 13 2 1 |36.858105| |13.618003|73.516695| |8.017310|25.114628|36.858105| |5.261877|14.582027|13.680501|36.858105| |3.991279|9.423607|7.939427|13.834842|36.858105| |3.788714|8.195972|6.836830|7.917856|13.699741|36.858105| |4.516806|9.240156|7.937468|6.896902|7.983170|13.799704|36.858105| |6.730072|13.987334|13.746176|7.935575|6.886941|7.907234|13.718850|36.858105| |2.964013|6.100707|4.528899|5.152265|7.838499|13.414120|7.799087|5.126503|53.358707| |2.592397|5.261287|3.712872|4.217035|5.862447|7.543901|5.454789|4.043521|17.805857|36.858105| |2.560975|5.300682|3.694733|4.415969|6.194619|6.731748|4.784457|3.795326|12.369249|17.601454|0.500000| |2.193266|4.345003|2.948527|3.271397|4.252518|5.140251|4.110821|3.198197|11.162501|12.314458|0.243021|36.858105| |2.259033|4.418998|3.014929|3.248943|4.166978|5.342595|4.464934|3.379567|11.755390|8.201876|0.165895|13.206291|53.358707| |2.650509|5.262636|3.731303|4.024067|5.393162|7.744550|6.129350|4.299094|18.872638|8.121382|0.167213|8.181544|18.934401|36.858105| |2.715183|5.307012|3.716522|3.866787|4.864726|6.600552|5.932084|4.344334|11.279852|5.442707|0.123991|5.483706|11.332401|15.938240|73.516695| |2.616891|5.172379|3.584996|3.818992|4.803278|6.127648|5.297548|4.038733|10.494588|12.719691|0.253438|7.458549|8.004935|5.755639|7.761354|36.858105| |2.557803|5.027380|3.373432|3.564389|4.201472|4.825890|4.393745|3.665206|7.159664|7.343516|0.195176|5.168853|5.698761|4.130071|5.998854|14.207144|36.858105| |2.458435|4.654809|3.040506|3.047829|3.413679|3.962628|3.953612|3.402907|5.691117|5.136515|0.130273|4.130125|4.933074|3.560111|5.399920|8.568290|13.221635|36.858105| |2.463122|4.600692|3.039781|2.987950|3.387599|4.160993|4.309801|3.555430|6.184706|5.326016|0.124350|4.479911|5.672779|4.061595|6.158906|8.779676|8.608142|14.238200|36.858105| |2.552903|4.874969|3.328889|3.355060|4.020336|5.298151|5.206663|3.946705|8.742540|7.820293|0.160188|6.269394|7.981305|5.656617|7.989212|14.150439|8.643429|8.627777|14.162091|73.516695| |17.560985|16.442253|7.055515|4.779738|3.809583|3.746386|4.585927|6.741178|4.029931|2.538384|0.068593|2.182697|3.125074|2.720542|5.085682|2.536656|2.428312|2.348763|2.405537|4.480542|0.500000| |17.643919|17.005016|5.882751|4.418424|3.416324|3.181849|3.619350|4.905385|3.503526|2.296185|0.063706|1.972571|2.745322|2.325375|4.226223|2.311038|2.285771|2.202044|2.185429|3.992031|0.299949|0.500000| |17.557473|16.438444|7.022651|4.751542|3.787341|3.731323|4.577056|6.729158|4.019666|2.632074|0.071714|2.210928|3.079692|2.626148|4.717313|2.741145|2.721802|2.671575|2.666652|4.808008|0.298944|0.300021|0.500000| |4.874545|13.491360|8.952800|17.738917|8.898808|5.626872|4.966244|5.660153|5.674985|3.609755|0.108135|2.903871|3.868304|3.389751|5.818162|3.278364|3.148855|2.709037|2.615154|5.118004|0.120376|0.121385|0.119601|0.500000| |3.333842|7.613150|5.647135|8.956068|17.713897|8.921195|5.669785|4.959159|9.824108|5.959421|0.192745|4.461034|5.687707|5.131013|8.012186|4.563310|4.030925|3.202767|3.130557|6.597890|0.088549|0.082194|0.087967|0.214387|0.500000| |3.911379|7.448470|5.651636|4.966521|5.669591|8.964590|17.744431|8.926636|9.736176|5.256496|0.121677|4.180118|6.475009|6.414757|11.291079|5.405324|4.353864|4.137318|4.843139|10.608294|0.113084|0.088991|0.113007|0.107785|0.124593|0.500000| |7.450607|12.472554|8.869787|5.632226|4.963289|5.653283|8.960071|17.764955|5.677528|3.439002|0.089046|2.828665|4.107192|3.712645|6.822062|3.552235|3.289063|3.200727|3.392613|6.450793|0.223619|0.145755|0.224535|0.124141|0.107699|0.217009|0.500000| |2.026150|3.950358|2.628196|2.849511|3.540550|4.191181|3.573967|2.860521|8.064975|8.679692|0.189203|17.623773|12.349954|5.971502|7.882004|7.263529|5.312024|4.414319|4.832933|11.619766|0.055875|0.050936|0.057328|0.071135|0.101551|0.103354|0.071884|0.500000| |2.071694|4.135516|2.767535|3.145028|4.066119|4.547618|3.592248|2.903396|9.029319|8.756055|0.226887|17.525458|12.300814|6.558910|8.552508|5.613757|4.358797|3.492962|3.631298|8.313877|0.057121|0.052297|0.057405|0.079469|0.125093|0.098401|0.071264|0.300369|0.500000| |2.069572|4.005441|2.674928|2.859051|3.542585|4.314852|3.752667|2.963319|8.356400|5.814482|0.130195|8.897553|26.069787|9.406459|13.281422|4.544218|3.471068|3.102012|3.538612|8.262110|0.058849|0.051800|0.057285|0.070767|0.099696|0.111197|0.074867|0.202701|0.211054|0.500000| |2.506129|5.000280|3.302522|3.598188|4.182022|4.441268|3.929555|3.419835|6.363560|6.368045|0.196342|4.606137|5.011357|3.657446|5.401716|8.830963|17.792959|8.438666|5.857787|10.461706|0.065224|0.062971|0.073517|0.090693|0.115313|0.104006|0.084639|0.128792|0.115088|0.086617|0.500000| |2.335213|4.360834|2.768749|2.747726|2.977759|3.328936|3.371232|3.038989|4.645474|4.032037|0.106501|3.381811|4.103102|2.970514|4.629926|5.840171|8.432070|17.802329|8.832103|10.449783|0.061537|0.058821|0.071092|0.069152|0.078091|0.096920|0.080987|0.100310|0.082254|0.073559|0.192803|0.500000| |2.348190|4.286091|2.780233|2.675673|2.964407|3.605826|3.876431|3.283410|5.270303|4.266407|0.101032|3.829157|5.108353|3.656564|5.766952|6.037950|5.818441|8.617947|17.836771|16.500575|0.064441|0.058099|0.070921|0.065534|0.075955|0.124817|0.089934|0.115009|0.087925|0.091476|0.123123|0.195154|0.500000| 870.653674 -4890.622961 1839.421498 -115.910478 -2296.458267 1424.680435 -871.777832 2.001291 407500000000000D 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