Version2.2 2021-02-18T06:19:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2cc(ccc2c1)c3c4c([nH]n3)OC(=C([C@H]4c5ccc(cc5)Cl)C#N)N C00806251 RHF 6-31G(d) (6D,7F) c1ccc2cc(ccc2c1)c3c4c([nH]n3)OC(=C([C@H]4c5ccc(cc5)Cl)C#N)N C01[X(C23H15Cl1N4O1)] 126 C1 469 N#CC1=C(N)Oc2c([C@@H]1c1ccc(cc1)Cl)c(n[nH]2)c1ccc2c(c1)cccc2 N#CC1=C(N)Oc2c([C@@H]1c1ccc(cc1)Cl)c(n[nH]2)c1ccc2c(c1)cccc2 NC1=C(C#N)[C@@H](c2ccc(Cl)cc2)c3c([nH]nc3c4ccc5ccccc5c4)O1 InChIKey=UCRPWBQALDCRHT-LJQANCHMSA-N InChI=1S/C23H15ClN4O/c24-17-9-7-14(8-10-17)19-18(12-25)22(26)29-23-20(19)21(27-28-23)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,26H2,(H,27,28)/t19-/m1/s1 InChI=1/C23H15ClN4O/c24-17-9-7-14(8-10-17)19-18(12-25)22(26)29-23-20(19)21(27-28-23)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,26H2,(H,27,28)/t19-/m1/s1/f/h28H c1ccc2cc(ccc2c1)c3c4c([nH]n3)OC(=C([C@H]4c5ccc(cc5)Cl)C#N)N C01[X(C23H15Cl1N4O1)] 126 C01 469 N#CC1=C(N)Oc2c([C@@H]1c1ccc(cc1)Cl)c(n[nH]2)c1ccc2c(c1)cccc2 N#CC1=C(N)O[C]2[C]([C]([N][NH]2)[C]2[CH]=[CH][C]3[C]([CH]=2)[CH]=[CH][CH]=[CH]3)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)Cl NC1=C(C#N)[C@@H]([C]2[CH][CH][C](Cl)[CH][CH]2)[C]3[C](N[N][C]3C4=C[C]5C=CC=C[C]5C=C4)O1 InChIKey=UCRPWBQALDCRHT-LJQANCHMSA-N InChI=1S/C23H15ClN4O/c24-17-9-7-14(8-10-17)19-18(12-25)22(26)29-23-20(19)21(27-28-23)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,26H2,(H,27,28)/t19-/m1/s1 InChI=1/C23H15ClN4O/c24-17-9-7-14(8-10-17)19-18(12-25)22(26)29-23-20(19)21(27-28-23)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,26H2,(H,27,28)/t19-/m1/s1/f/h28H 2675.4994212459 -1631.8251236 1-A 12526.1043 103 366 469 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82076 -20.67270 -15.65682 -15.61161 -15.59726 -15.56699 -11.39702 -11.35820 -11.29762 -11.27980 -11.27928 -11.27358 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5489.59 5651.31 5656.41 0.356982 0.378496 0.379440 0.303292 -1631.468142 -1631.446627 -1631.445683 -1631.521832 2.554050D-04 MUNgauss RevisionA2.1 retrievium 18-Feb-2021 DUDE c1ccc2cc(ccc2c1)c3c4c([nH]n3)OC(=C([C@H]4c5ccc(cc5)Cl)C#N)N C00806251 RHF 6-31G(d) (6D,10F) C1 398.093439 |X|Y|Z| 86.893948 62.503858 32.692669 56.205944 25 6 7 8 22 2 1 |36.858105| |13.444429|36.858105| |7.915661|14.029095|36.858105| |6.809294|7.887754|13.406273|36.858105| |4.519363|5.125187|7.680222|13.436896|36.858105| |3.775669|3.937244|5.111848|7.861065|13.978382|36.858105| |3.944933|3.787376|4.522265|6.823804|7.933654|13.405439|36.858105| |5.119474|4.518566|5.108744|7.833963|6.850999|7.886021|14.039280|36.858105| |7.891510|6.810416|7.815274|13.527278|7.814771|6.771884|7.888223|13.423549|36.858105| |14.026001|7.913524|6.835150|7.813826|5.104251|4.500591|5.118326|7.661750|13.415731|36.858105| |2.933460|3.089242|3.849994|5.036858|7.718390|12.866401|7.564988|5.059812|4.436826|3.334316|36.858105| |2.507584|2.583781|3.075017|3.823222|5.087790|7.258721|5.943802|4.203189|3.589079|2.840442|13.316667|36.858105| |2.203285|2.300643|2.713364|3.215995|4.169780|5.253090|4.325684|3.318574|2.965813|2.429611|8.771127|14.106128|36.858105| |2.274601|2.425232|2.910464|3.403906|4.541306|5.395473|4.162533|3.262749|3.022454|2.470664|9.007496|8.702241|14.343265|53.358707| |2.095599|2.246177|2.662913|3.015378|3.869054|4.326874|3.470164|2.834363|2.678845|2.241275|6.240068|6.035790|9.080410|26.114056|0.500000| |2.689836|2.905727|3.622079|4.414151|6.492761|7.885063|5.279448|4.004591|3.752739|2.947186|14.617096|8.450770|8.674676|19.308937|0.259898|53.358707| |1.916624|1.986886|2.287356|2.633199|3.235857|3.868376|3.410794|2.748386|2.476395|2.092690|5.447088|7.857095|14.191323|11.103058|0.197025|7.470509|73.516695| |1.850377|1.888833|2.140984|2.468048|2.944676|3.540007|3.300131|2.689947|2.384235|2.035627|4.624955|6.902479|8.382669|7.370287|0.132088|5.822390|25.076293|36.858105| |1.998832|2.013106|2.275837|2.674386|3.167044|3.929168|3.820393|3.064958|2.641024|2.235842|4.941367|7.835533|7.165792|6.509483|0.112444|5.677708|14.280956|14.158032|36.858105| |2.380252|2.389121|2.750933|3.372521|4.117583|5.533395|5.416810|4.035708|3.347278|2.724427|6.996666|12.657800|7.654829|7.171143|0.116743|6.930547|11.389774|7.449474|12.437134|36.858105| |2.437547|2.391869|2.712616|3.365230|3.965616|5.425358|6.023673|4.441409|3.494612|2.849620|6.175915|8.919395|5.945933|6.122229|0.102516|6.174536|9.097852|5.878752|8.969566|17.558455|0.500000| |2.504201|2.514518|2.880780|3.492254|4.126376|5.141198|5.047897|4.042023|3.464503|2.850434|5.626015|7.487068|5.332608|5.691500|0.096570|5.776402|8.323300|5.288521|7.514692|12.464512|0.249845|36.858105| |2.592760|2.525893|2.808936|3.388619|3.734650|4.490445|4.898163|4.226482|3.553979|3.000765|4.397127|5.174336|3.935789|4.476358|0.078404|4.666092|6.328097|4.012516|5.426906|7.536728|0.207004|13.752651|36.858105| |2.576609|2.509326|2.734825|3.177808|3.356366|3.742898|3.976002|3.708619|3.316867|2.915915|3.559277|3.929495|3.195009|3.791564|0.068066|3.966660|5.240328|3.247022|4.059381|4.994664|0.134257|7.884723|13.730751|36.858105| |2.476742|2.484749|2.731742|3.078367|3.288831|3.512389|3.487891|3.252322|3.063237|2.710852|3.418117|3.720424|3.139535|3.783433|0.068569|3.924444|5.188620|3.150390|3.758124|4.424988|0.111782|6.860075|7.988404|13.819526|36.858105| |2.398157|2.473601|2.797070|3.152602|3.542548|3.790076|3.531300|3.159442|3.001462|2.596108|3.898434|4.340924|3.716057|4.427156|0.079622|4.510120|6.117542|3.657576|4.268285|4.987022|0.116821|7.892106|6.892676|7.926275|13.752385|36.858105| |2.411803|2.489049|2.874711|3.356049|3.989822|4.564690|4.129704|3.463201|3.174314|2.656712|5.073150|6.212948|5.038356|5.623528|0.097443|5.611767|8.055060|4.860214|5.939768|7.483356|0.155829|13.694256|7.987824|6.884639|7.981873|13.796375|36.858105| |2.313049|2.318830|2.468617|2.654236|2.718991|2.774862|2.764061|2.699823|2.645713|2.454890|2.661585|2.793969|2.463710|3.071191|0.057080|3.185328|4.142837|2.474680|2.818425|3.149198|0.082081|4.213665|4.769850|7.038710|10.922703|7.032909|4.772841|448.794386| |1.838859|1.827581|2.022124|2.338287|2.659448|3.188705|3.245594|2.731624|2.361633|2.052515|3.693728|5.053277|4.663695|4.792337|0.086603|4.346586|9.308349|8.059021|13.309643|7.498391|0.192445|6.145093|5.249491|4.066982|3.662706|3.920142|4.939480|22.570552|36.858105| |1.712300|1.689256|1.842696|2.103586|2.336442|2.736606|2.834826|2.464739|2.148102|1.903156|3.052877|3.906046|3.649728|3.961407|0.073185|3.657240|7.195937|5.627567|7.412487|5.342185|0.146923|4.881199|4.622609|3.802331|3.400169|3.491811|4.094379|21.746484|16.725783|53.358707| |1.635472|1.667923|1.864079|2.102003|2.443619|2.830328|2.676715|2.261762|2.038289|1.778536|3.505058|4.639043|5.527243|5.697581|0.109706|4.598746|15.283458|14.037152|7.878089|4.965076|0.119017|4.015161|3.275639|2.781726|2.736094|3.119401|3.860152|17.940228|6.773908|7.375413|53.358707| |17.716571|8.822248|5.650401|4.918889|3.600841|3.123973|3.289997|4.143544|5.615683|9.008992|2.521349|2.205864|1.962597|2.744711|0.052084|3.180789|3.080424|1.683203|1.812071|2.120962|0.060490|2.230795|2.329772|2.342719|2.254410|2.163667|2.154290|17.281385|1.687911|2.159486|2.046518|0.500000| |8.822069|17.717350|9.009205|5.613692|4.148653|3.285932|3.132420|3.600356|4.919541|5.649453|2.698326|2.297970|2.086010|3.004114|0.057559|3.531251|3.245589|1.734487|1.830743|2.131956|0.058928|2.243565|2.246346|2.255868|2.264958|2.262412|2.252311|17.346601|1.672748|2.116346|2.107340|0.213826|0.500000| 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|4.689855|3.931744|4.150416|5.598252|4.939817|5.613504|9.015481|17.707023|8.834005|7.027570|4.114518|3.652152|2.948062|3.883224|0.069862|4.571458|4.471947|2.511991|2.880430|3.680934|0.116194|3.682886|4.032359|3.576562|3.056044|2.889184|3.116842|20.743693|2.647523|3.311366|2.916908|0.111159|0.089643|0.095814|0.107319|0.217772|0.500000| |8.997286|5.621853|4.931390|5.591054|4.149574|3.920534|4.691401|7.029065|8.832955|17.705340|3.014937|2.650590|2.271980|3.099358|0.057565|3.617940|3.527089|1.955146|2.161322|2.607451|0.077164|2.717191|2.931362|2.853836|2.597051|2.442012|2.491953|19.025453|2.016497|2.570868|2.339811|0.216464|0.124037|0.107145|0.095775|0.111413|0.212583|0.500000| 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