Version2.2 2021-02-19T03:07:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)NC(=O)c2cccc3c2N[C@H]([C@H]4[C@H]3C=CC4)c5ccccc5O C20706777 RHF 6-31G(d) (6D,7F) c1ccc(cc1)NC(=O)c2cccc3c2N[C@H]([C@H]4[C@H]3C=CC4)c5ccccc5O C01[X(C25H22N2O2)] 147 C1 479 O=C(c1cccc2c1N[C@H]([C@H]1[C@H]2C=CC1)c1ccccc1O)Nc1ccccc1 O=C(c1cccc2c1N[C@H]([C@H]1[C@H]2C=CC1)c1ccccc1O)Nc1ccccc1 Oc1ccccc1[C@@H]2Nc3c(cccc3C(=O)Nc4ccccc4)[C@@H]5C=CC[C@@H]25 InChIKey=MILYVXDTKVJQEB-PMAPCBKXSA-N InChI=1S/C25H22N2O2/c28-22-15-5-4-10-20(22)23-18-12-6-11-17(18)19-13-7-14-21(24(19)27-23)25(29)26-16-8-2-1-3-9-16/h1-11,13-15,17-18,23,27-28H,12H2,(H,26,29)/t17-,18-,23-/m1/s1 InChI=1/C25H22N2O2/c28-22-15-5-4-10-20(22)23-18-12-6-11-17(18)19-13-7-14-21(24(19)27-23)25(29)26-16-8-2-1-3-9-16/h1-11,13-15,17-18,23,27-28H,12H2,(H,26,29)/t17-,18-,23-/m1/s1/f/h26H c1ccc(cc1)NC(=O)c2cccc3c2N[C@H]([C@H]4[C@H]3C=CC4)c5ccccc5O C01[X(C25H22N2O2)] 147 C01 479 O=C(c1cccc2c1N[C@H]([C@H]1[C@H]2C=CC1)c1ccccc1O)Nc1ccccc1 O=C([C]1[CH][CH][CH][C]2[C]1N[C@H]([C@H]1[C@H]2C=CC1)[C]1[CH][CH][CH][CH][C]1O)N[C]1[CH][CH][CH][CH][CH]1 O[C]1[CH][CH][CH][CH][C]1[C@@H]2N[C]3[C]([CH][CH][CH][C]3C(=O)N[C]4[CH][CH][CH][CH][CH]4)[C@@H]5C=CC[C@@H]25 InChIKey=MILYVXDTKVJQEB-PMAPCBKXSA-N InChI=1S/C25H22N2O2/c28-22-15-5-4-10-20(22)23-18-12-6-11-17(18)19-13-7-14-21(24(19)27-23)25(29)26-16-8-2-1-3-9-16/h1-11,13-15,17-18,23,27-28H,12H2,(H,26,29)/t17-,18-,23-/m1/s1 InChI=1/C25H22N2O2/c28-22-15-5-4-10-20(22)23-18-12-6-11-17(18)19-13-7-14-21(24(19)27-23)25(29)26-16-8-2-1-3-9-16/h1-11,13-15,17-18,23,27-28H,12H2,(H,26,29)/t17-,18-,23-/m1/s1/f/h26H 2591.9164010082 -1218.1469462 1-A 13325.7080 101 378 479 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.59560 -20.52880 -15.59797 -15.55530 -11.35693 -11.29984 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|1.677571|1.736470|1.953683|2.157710|2.048565|1.801816|3.383165|2.894407|5.120344|3.367577|2.972967|3.130817|3.946043|5.076612|4.451762|6.730998|7.147249|0.182539|12.420656|0.249194|7.891407|0.190043|8.079574|12.550951|36.858105| |2.129628|2.156210|2.432562|2.800501|2.745120|2.364235|4.324214|3.868793|7.492356|4.002083|3.164692|2.970682|3.366911|4.413023|5.155141|10.591450|12.509929|0.249269|7.498718|0.192346|4.924096|0.129177|3.898854|4.116991|5.855623|36.858105| |2.335532|2.383653|2.698106|3.079830|2.980061|2.571426|4.690253|4.051322|7.701426|4.000107|3.166806|2.905939|3.178038|3.992414|4.785536|8.971716|7.490472|0.156677|5.754135|0.173628|4.111595|0.104090|3.396847|3.530464|4.598237|13.725899|36.858105| |2.246760|2.266177|2.491658|2.770497|2.736583|2.445860|4.023140|3.302197|6.305306|3.164055|2.618235|2.419793|2.592305|3.099085|3.566191|6.117792|4.978227|0.116782|4.184994|0.124564|3.199334|0.082790|2.792165|2.954607|3.716052|7.855198|13.745440|36.858105| |1.996843|1.986269|2.144997|2.370449|2.389635|2.175334|3.399255|2.784798|5.382720|2.693064|2.275599|2.136535|2.302383|2.724958|3.042529|5.156501|4.409905|0.111039|3.734958|0.105491|2.902905|0.077278|2.587349|2.797115|3.549886|6.810421|7.973004|13.780583|36.858105| |1.862143|1.847101|2.001759|2.232905|2.260932|2.043993|3.246541|2.718344|5.301441|2.687849|2.270011|2.157262|2.365993|2.841451|3.124069|5.404472|4.994470|0.132947|4.100930|0.109121|3.143647|0.085862|2.784555|3.059015|4.038617|7.875204|6.920539|7.952563|13.763144|36.858105| |1.912722|1.910282|2.105638|2.386987|2.393424|2.116393|3.570087|3.093775|6.053549|3.147229|2.601384|2.481550|2.786633|3.482029|3.849058|7.075060|7.518032|0.203004|5.533844|0.137734|3.992762|0.110265|3.381853|3.710108|5.246263|13.661385|7.998992|6.876650|7.935789|13.744765|36.858105| |1.753409|1.746570|1.917460|2.168798|2.183490|1.939340|3.250485|2.821067|5.496440|2.932555|2.474483|2.405792|2.736581|3.397769|3.605891|6.350793|6.785663|0.224244|5.294852|0.122776|4.068282|0.119239|3.488711|3.864452|5.448847|8.076155|5.271540|4.615299|5.222482|7.974362|14.033437|73.516695| |17.722912|8.896054|5.642818|4.927606|5.620901|8.897736|4.918020|3.041609|5.422906|2.495923|2.372549|2.035115|1.858484|1.906090|2.182542|2.963492|1.907567|0.050191|1.747056|0.050334|1.706147|0.046076|1.528241|1.457130|1.541501|1.932935|2.109612|2.060339|1.856461|1.731612|1.761390|2.884160|0.500000| |8.902938|17.713190|8.955748|5.636673|4.944385|5.661062|5.745208|3.284987|5.425954|2.771973|2.734762|2.334977|2.081068|2.085863|2.362548|3.095716|1.971820|0.050971|1.855698|0.054555|1.828999|0.048464|1.651183|1.559414|1.625121|1.968367|2.173436|2.086897|1.841063|1.709876|1.757681|2.866525|0.213914|0.500000| |5.648843|8.940142|17.687703|8.895608|5.639540|4.975887|10.039639|4.854202|7.185630|4.055959|4.090603|3.294700|2.813664|2.783582|3.223528|4.025625|2.455625|0.062090|2.332817|0.069798|2.329723|0.060528|2.065257|1.909817|1.978146|2.379489|2.640815|2.424583|2.080031|1.942439|2.049998|3.324623|0.124165|0.216715|0.500000| |5.632983|4.953493|5.647478|8.910472|17.831239|8.919251|9.514805|6.789002|14.957205|4.457823|3.736501|2.957140|2.710066|2.930419|3.708609|5.195403|3.049856|0.080322|2.590946|0.072792|2.533097|0.069523|2.124661|1.987275|2.162390|2.983442|3.169926|2.872156|2.530448|2.429984|2.602885|4.241674|0.123985|0.107528|0.124058|0.500000| |8.926607|5.665792|4.977795|5.660413|8.972299|17.711475|5.651818|3.733181|7.249886|2.892773|2.622823|2.206292|2.038873|2.146314|2.536068|3.543886|2.242931|0.059715|1.978413|0.055967|1.923032|0.052735|1.681393|1.600979|1.722982|2.271891|2.441973|2.353064|2.132069|2.014932|2.070421|3.394130|0.214591|0.124238|0.107905|0.216587|0.500000| |4.085919|4.940730|7.690455|9.362370|5.749613|4.299963|26.108390|9.492321|10.933407|7.693189|7.574488|5.085373|4.094437|4.076800|5.081097|5.816044|3.264153|0.080934|3.072557|0.092026|3.149798|0.080724|2.660061|2.383522|2.473213|2.991105|3.250928|2.797406|2.363417|2.253879|2.473442|4.018951|0.092566|0.117098|0.236540|0.143268|0.098313|0.500000| |2.985206|3.370087|4.385962|5.034409|3.968923|3.171902|10.041149|7.070731|8.916416|8.904135|17.716993|9.010756|5.686041|4.955710|5.610568|5.690113|3.229500|0.082669|3.163896|0.091457|3.562386|0.092610|2.996868|2.560837|2.551426|2.769504|2.816627|2.395398|2.094624|2.070943|2.326486|3.931677|0.071314|0.084287|0.131048|0.108449|0.077322|0.247576|0.500000| |2.170733|2.397616|2.881938|3.098835|2.651217|2.260779|5.346447|4.106531|5.983728|5.609239|8.933772|17.734419|8.861476|5.625327|4.895392|4.926642|3.055871|0.079322|3.287768|0.094359|4.057673|0.103195|3.668936|2.959454|2.739532|2.549955|2.510165|2.142710|1.913069|1.926610|2.181500|3.783946|0.053924|0.062570|0.086762|0.073776|0.057166|0.123739|0.216554|0.500000| |1.865160|2.006202|2.347139|2.562003|2.287040|1.968576|4.301145|3.563697|5.555699|4.947545|5.688141|8.922429|17.711776|9.002615|5.620998|5.719794|3.843587|0.099906|4.659712|0.129186|6.892453|0.161999|6.705933|4.609032|3.881899|3.020166|2.832897|2.362120|2.133124|2.205081|2.573574|4.565545|0.046889|0.052363|0.068769|0.065322|0.050809|0.093825|0.124928|0.214553|0.500000| |2.704822|2.739796|3.242300|4.088219|3.981828|3.142482|6.895935|7.644624|16.857176|7.401228|4.819570|4.044193|4.312001|5.814448|9.466415|26.052877|9.037296|0.208740|5.743734|0.150757|5.111700|0.138726|3.671050|3.400786|4.047100|7.151842|6.465347|4.588747|3.868409|3.994926|5.052824|7.933962|0.065903|0.067066|0.086040|0.127477|0.082023|0.123058|0.113705|0.091735|0.098853|0.500000| |1.601744|1.692330|1.925535|2.087854|1.925090|1.692041|3.349628|2.781441|4.615448|3.502216|3.515911|4.303136|6.180474|6.241196|4.314792|5.177925|4.056655|0.108088|5.629649|0.146088|8.278749|0.190842|17.725965|8.945160|5.611836|3.216974|2.890519|2.435356|2.264336|2.406949|2.842899|5.212135|0.040824|0.044447|0.055535|0.055447|0.044411|0.070824|0.082372|0.108460|0.218638|0.088514|0.500000| |1.461061|1.525791|1.702607|1.832658|1.723949|1.541045|2.844408|2.338123|4.026874|2.737977|2.603087|2.892584|3.645267|4.082701|3.348962|4.542681|3.984352|0.106633|5.648752|0.145813|5.655802|0.139505|8.945363|17.713342|8.328952|3.460519|3.054620|2.653872|2.554223|2.774809|3.241424|6.025379|0.037606|0.040251|0.048593|0.049710|0.040884|0.059116|0.063192|0.073540|0.109671|0.079454|0.206950|0.500000| |1.611555|1.650488|1.840586|2.041636|1.970240|1.741534|3.162751|2.714923|4.912425|3.091127|2.728739|2.844544|3.506087|4.422943|4.006556|6.212258|6.690037|0.197762|8.701198|0.174515|6.588293|0.185980|6.448031|8.823481|17.504997|5.591013|4.194852|3.490462|3.486162|4.171523|5.551744|11.663403|0.041304|0.042844|0.051294|0.058306|0.046686|0.063466|0.065837|0.069794|0.095997|0.107445|0.134407|0.191202|0.500000| |1.646927|1.704882|1.904581|2.081810|1.979483|1.757858|3.215657|2.697998|4.787059|3.046404|2.698541|2.798487|3.395633|4.192557|3.862985|5.914547|6.035375|0.149246|8.680866|0.222756|5.680727|0.138063|5.928974|8.706655|17.563619|5.854851|4.847750|4.067681|3.928670|4.412427|5.455515|9.429457|0.042205|0.044520|0.053611|0.057611|0.046739|0.065408|0.065402|0.068907|0.092583|0.102373|0.126097|0.201549|0.302457|0.500000| |2.554849|2.660590|3.091587|3.550559|3.312442|2.798294|5.575587|4.821544|8.751364|4.762692|3.672738|3.295075|3.550567|4.460881|5.590180|10.005972|6.991468|0.142583|5.752388|0.188291|4.296300|0.105335|3.498553|3.504328|4.329407|8.976400|17.735742|8.938287|5.667111|4.978172|5.681013|7.565948|0.063221|0.067016|0.084906|0.096309|0.072253|0.108215|0.089917|0.077994|0.085958|0.196460|0.083522|0.083757|0.106466|0.123388|0.500000| |2.358006|2.391376|2.608332|2.843342|2.788673|2.528875|4.041252|3.198371|5.995424|3.008709|2.531382|2.325292|2.442974|2.844730|3.261361|5.318737|4.070058|0.096715|3.585197|0.109408|2.858361|0.073520|2.537890|2.653315|3.199202|5.614512|8.910864|17.726757|8.905480|5.647614|4.954690|6.510175|0.060209|0.061500|0.070625|0.079530|0.067143|0.078602|0.065278|0.057716|0.061935|0.111682|0.062566|0.067093|0.082763|0.096887|0.215566|0.500000| |1.909705|1.889666|2.009142|2.186986|2.219068|2.060823|3.077787|2.465929|4.735688|2.366868|2.038542|1.919534|2.046014|2.368356|2.611226|4.269549|3.531014|0.090955|3.102026|0.088036|2.500378|0.066871|2.275940|2.456002|3.013357|4.919384|5.653792|8.906106|17.716008|8.940286|5.650177|7.499443|0.049843|0.049019|0.054069|0.064652|0.056501|0.059682|0.052766|0.048291|0.053092|0.089419|0.056185|0.063457|0.082625|0.092601|0.124303|0.213892|0.500000| |1.712764|1.689535|1.811229|2.003535|2.043690|1.872576|2.883048|2.385681|4.639049|2.361261|2.032002|1.946977|2.127314|2.508080|2.704749|4.524761|4.080634|0.113735|3.488667|0.091861|2.786064|0.077370|2.526074|2.789539|3.579501|5.619142|4.973794|5.647183|8.903023|17.681055|8.922098|12.879001|0.044624|0.043677|0.048800|0.060912|0.051724|0.055762|0.051916|0.048809|0.055719|0.093075|0.061428|0.071725|0.105797|0.108034|0.107903|0.124020|0.215370|0.500000| |1.654177|1.638343|1.778752|1.994240|2.024331|1.823042|2.942320|2.507067|4.882218|2.570821|2.207725|2.150090|2.412750|2.910293|3.063301|5.188366|5.079524|0.161906|4.232923|0.101957|3.413203|0.100002|3.036540|3.375960|4.507693|6.033023|4.444379|4.182792|5.015541|7.862033|9.990367|35.765903|0.042830|0.042192|0.048096|0.061219|0.050233|0.056915|0.055520|0.053504|0.063539|0.103548|0.072476|0.084928|0.149553|0.125757|0.101171|0.094241|0.117639|0.235108|0.500000| 1216.809978 -8029.230273 3170.077930 -167.721224 -3810.063588 2591.916588 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