Version2.4 2021-05-21T08:37:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@H]2c3c(c4c(s3)CCCC4)CCN2C(=O)Nc5ccccc5Br C21047519 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@H]2c3c(c4c(s3)CCCC4)CCN2C(=O)Nc5ccccc5Br C01[X(C24H23Br1N2O1S1)] 150 C1 500 O=C(N1CCc2c([C@@H]1c1ccccc1)sc1c2CCCC1)Nc1ccccc1Br O=C(N1CCc2c([C@@H]1c1ccccc1)sc1c2CCCC1)Nc1ccccc1Br Brc1ccccc1NC(=O)N2CCc3c4CCCCc4sc3[C@@H]2c5ccccc5 InChIKey=MLEDOGZNEXIHEG-QFIPXVFZSA-N InChI=1S/C24H23BrN2OS/c25-19-11-5-6-12-20(19)26-24(28)27-15-14-18-17-10-4-7-13-21(17)29-23(18)22(27)16-8-2-1-3-9-16/h1-3,5-6,8-9,11-12,22H,4,7,10,13-15H2,(H,26,28)/t22-/m0/s1 InChI=1/C24H23BrN2OS/c25-19-11-5-6-12-20(19)26-24(28)27-15-14-18-17-10-4-7-13-21(17)29-23(18)22(27)16-8-2-1-3-9-16/h1-3,5-6,8-9,11-12,22H,4,7,10,13-15H2,(H,26,28)/t22-/m0/s1/f/h26H c1ccc(cc1)[C@H]2c3c(c4c(s3)CCCC4)CCN2C(=O)Nc5ccccc5Br C01[X(C24H23Br1N2O1S1)] 150 C01 500 O=C(N1CCc2c([C@@H]1c1ccccc1)sc1c2CCCC1)Nc1ccccc1Br O=C(N1CC[C]2=C([C@@H]1[C]1[CH][CH][CH][CH][CH]1)SC1=[C]2CCCC1)N[C]1[CH][CH][CH][CH][C]1Br Br[C]1[CH][CH][CH][CH][C]1NC(=O)N2CCc3c4CCCCc4sc3[C@@H]2[C]5[CH][CH][CH][CH][CH]5 InChIKey=MLEDOGZNEXIHEG-QFIPXVFZSA-N InChI=1S/C24H23BrN2OS/c25-19-11-5-6-12-20(19)26-24(28)27-15-14-18-17-10-4-7-13-21(17)29-23(18)22(27)16-8-2-1-3-9-16/h1-3,5-6,8-9,11-12,22H,4,7,10,13-15H2,(H,26,28)/t22-/m0/s1 InChI=1/C24H23BrN2OS/c25-19-11-5-6-12-20(19)26-24(28)27-15-14-18-17-10-4-7-13-21(17)29-23(18)22(27)16-8-2-1-3-9-16/h1-3,5-6,8-9,11-12,22H,4,7,10,13-15H2,(H,26,28)/t22-/m0/s1/f/h26H 3421.4608569828 -4073.4316043 1-A 16072.4283 120 380 500 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06711 -91.95957 -64.47820 -58.61729 -58.61556 -58.61530 -20.51727 -15.59594 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12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7369.8557 23647.4403 27922.3557 0.99997 0.00678 -0.00268 -0.00677 0.99996 0.00659 0.00272 -0.00657 0.99997 1 0.01175 0.00366 0.00310 0.24488 0.07632 0.06463 15.24 25.61 46.78 63.72 68.54 82.87 90.26 119.54 132.68 173.01 212.01 229.62 259.53 277.55 296.28 337.82 360.90 406.12 417.49 445.51 455.91 465.37 483.18 528.92 562.95 585.06 647.06 651.05 674.17 712.87 715.55 743.41 760.69 808.43 826.96 844.60 874.44 892.89 917.08 951.99 974.37 977.67 1043.42 1045.00 1062.72 1118.49 1143.18 1179.20 1204.18 1219.02 1237.05 1264.38 1289.45 1302.06 1314.82 1320.88 1348.59 1373.20 1398.74 1430.44 1443.56 1484.48 1489.94 1507.42 1544.40 1566.81 1568.10 1583.09 1602.71 1610.66 1619.70 1621.23 1622.01 1629.06 1650.17 1666.06 1669.56 1708.22 1734.53 1743.58 1749.04 1752.10 1757.54 1797.71 1816.00 1858.53 1878.85 1892.41 1896.85 1902.66 1913.61 1930.00 1933.96 1978.55 1994.99 2006.26 2041.08 2067.69 2081.98 2091.16 2111.78 2164.82 2171.57 2177.87 2183.29 2201.66 2219.76 2251.85 2261.97 2306.46 2335.22 2341.88 2343.89 2353.89 2358.59 2366.21 2372.89 2379.32 2404.50 2472.30 2477.03 2569.46 2577.95 2586.22 2604.89 2610.81 2771.74 4577.05 4595.05 4600.75 4605.86 4609.50 4641.01 4643.61 4655.52 4663.52 4666.66 4671.84 4675.82 4820.15 4836.40 4847.84 4849.96 4854.69 4872.83 4874.33 4897.69 4898.58 4969.30 5569.88 0.453950 0.477334 0.478278 0.396919 -4072.977654 -4072.954270 -4072.953326 -4073.034685 2.728794D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE c1ccc(cc1)[C@H]2c3c(c4c(s3)CCCC4)CCN2C(=O)Nc5ccccc5Br C21047519 RHF 6-31G(d) (6D,10F) C1 466.071446 |X|Y|Z| 57.263783 31.896422 108.519095 58.305482 27 6 7 16 24 2 1 |36.858105| |13.779581|36.858105| |7.942882|13.731855|36.858105| |6.824835|7.888297|13.717777|36.858105| |7.926361|6.881776|7.968678|13.695545|36.858105| |13.731483|7.959402|6.902139|7.907486|13.774590|36.858105| |4.408713|5.005199|7.566145|12.449552|7.445756|4.977884|36.858105| |4.022427|4.828877|7.409632|9.005479|5.650796|4.231321|17.587510|0.500000| |3.730046|4.143151|5.646405|7.483671|5.622634|4.137394|12.557925|0.253092|36.858105| |3.040107|3.236630|4.062934|5.122871|4.423941|3.413003|7.469399|0.169722|14.183621|36.858105| |2.673546|2.844595|3.417924|3.969317|3.532642|2.910857|5.023770|0.124958|8.184198|13.149374|36.858105| |2.816727|3.066895|3.672150|4.040274|3.507199|2.969407|4.793793|0.123194|7.662411|8.200521|14.171712|36.858105| |3.638279|4.195819|5.417046|5.793325|4.530752|3.742375|6.676128|0.171534|10.940860|7.442091|7.434910|10.960857|388.023441| |2.441614|2.636102|3.007478|3.154861|2.831843|2.515412|3.511325|0.093279|4.801270|5.044062|7.515621|12.654843|47.571834|36.858105| |2.132235|2.241755|2.508658|2.681308|2.495755|2.232591|2.982205|0.078411|3.909905|4.447684|6.680398|7.654386|32.786470|12.424192|36.858105| |2.018814|2.120033|2.404804|2.621780|2.433266|2.139797|3.034750|0.080176|3.964621|4.898501|7.587793|6.754407|29.801421|7.538221|12.448078|36.858105| |2.233740|2.330152|2.696740|3.064481|2.849220|2.427194|3.697500|0.094527|5.060250|7.258315|12.618754|7.610922|33.677589|6.287434|7.526614|12.427063|36.858105| |2.778069|2.871094|3.498524|4.469952|4.132302|3.194569|6.320429|0.145955|7.687305|12.668230|7.236186|5.063209|33.808945|3.704223|3.539582|4.069781|5.948608|36.858105| |3.207431|3.234343|3.957323|5.455576|5.319882|3.866917|7.560141|0.160249|6.953294|7.757549|4.982900|4.040364|30.451787|3.082270|2.889257|3.132747|4.131103|12.516120|36.858105| |3.720595|3.918106|5.145595|7.576197|6.377936|4.395017|13.004298|0.256877|7.837575|6.780457|4.482168|3.942351|33.129432|3.006438|2.701058|2.852875|3.564792|7.728384|13.044501|53.358707| |3.328026|3.514742|4.415118|5.683062|4.979432|3.786337|7.655838|0.205025|5.216695|4.756355|3.509253|3.158488|25.875527|2.531643|2.306799|2.452079|2.958343|5.541541|7.869699|18.909518|36.858105| |2.804965|2.894910|3.458413|4.239941|3.969493|3.179701|5.323322|0.143264|4.195299|4.145096|3.179526|2.809105|21.830568|2.304343|2.154756|2.329963|2.808281|5.196143|7.031247|11.483303|15.847211|73.516695| |3.576067|3.930987|4.981372|5.831158|4.830724|3.861825|6.886044|0.215253|4.570876|3.927650|3.067794|2.899485|24.729616|2.376298|2.129765|2.218109|2.583003|4.141909|5.215858|11.197301|13.819491|14.942319|53.358707| 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|2.596359|2.784359|3.008499|2.993276|2.765679|2.590925|3.016909|0.091714|2.459994|2.237547|1.939715|1.894582|15.416143|1.668021|1.527096|1.570535|1.733359|2.313634|2.629594|4.323785|3.923414|6.640512|7.003205|7.852687|6.886880|7.991701|13.810667|36.858105| |3.112764|3.385786|3.785336|3.819656|3.443681|3.138368|3.837050|0.118061|2.967007|2.633833|2.227915|2.172202|18.100352|1.876265|1.700228|1.745692|1.951872|2.714554|3.174244|5.513756|5.198355|8.215516|10.693003|13.685732|7.994413|6.942333|7.960507|13.757477|36.858105| |4.142779|4.576680|4.797745|4.472418|4.074728|3.941920|3.961450|0.118504|3.033252|2.599520|2.220407|2.221049|19.159629|1.925913|1.722554|1.728037|1.917611|2.579068|3.027061|5.244284|4.385121|6.600464|8.355703|6.621424|4.576071|4.097030|4.612109|6.736801|9.992359|2539.412838| |17.717715|8.915375|5.644649|4.926978|5.640767|8.901463|3.530288|0.091416|3.098630|2.611239|2.351669|2.480752|21.980234|2.207675|1.951387|1.840113|2.007759|2.413754|2.740790|4.204769|2.833410|4.362916|4.133633|2.679402|2.245054|2.024508|2.074528|2.397861|2.795182|126.033619|0.500000| |8.914532|17.717950|8.920755|5.628966|4.956668|5.650417|4.094132|0.114784|3.538362|2.840361|2.567044|2.802100|26.637369|2.478965|2.106792|1.981820|2.136130|2.524507|2.770949|4.485001|3.044895|4.558246|4.687454|3.019310|2.489662|2.230411|2.290901|2.679517|3.171698|146.366162|0.214526|0.500000| |5.654732|8.935600|17.693570|8.907153|5.653347|4.965370|7.057592|0.226635|5.548027|3.999843|3.432946|3.760359|40.240422|3.100727|2.542201|2.444816|2.702052|3.387878|3.667846|6.500237|4.242864|5.955592|6.705837|3.940804|3.171939|2.699795|2.660969|3.064698|3.820500|158.045858|0.124279|0.216227|0.500000| |5.652000|4.959276|5.656295|8.898198|17.749820|8.961000|6.879065|0.141686|5.501727|4.677736|3.645695|3.458992|29.678757|2.780173|2.516929|2.497329|2.993403|4.663989|6.518312|9.535017|5.268558|7.705197|6.362588|3.586662|3.003288|2.511245|2.390640|2.648719|3.254823|123.260057|0.124332|0.107633|0.124104|0.500000| |8.908731|5.654716|4.967008|5.636465|8.939987|17.715520|4.063793|0.097131|3.529289|3.057187|2.653653|2.671411|22.790256|2.306120|2.092603|2.009974|2.272454|2.941702|3.552139|5.203127|3.369420|5.220935|4.572093|2.854446|2.408139|2.122505|2.113449|2.390440|2.828494|117.623090|0.214650|0.124146|0.107733|0.216779|0.500000| |2.293031|2.514948|2.870837|2.936176|2.594924|2.323181|3.286171|0.090514|4.310843|4.417121|6.060374|8.930688|42.195362|17.510303|8.813121|6.577390|5.285306|3.356043|2.819790|3.833218|2.428418|3.939987|3.150725|2.020953|1.910933|1.699786|1.598514|1.659949|1.855296|64.357935|0.057883|0.066757|0.084387|0.070108|0.058997|0.500000| |2.545023|2.737123|3.049193|3.130866|2.848306|2.588689|3.319594|0.087675|4.364638|4.327219|5.749595|8.893093|45.329695|17.545391|8.804234|5.506399|4.854715|3.274023|2.849753|3.827275|2.378204|3.831391|3.080969|1.960487|1.824947|1.623788|1.542028|1.619532|1.819577|64.750231|0.064393|0.071993|0.086445|0.076631|0.066026|0.303786|0.500000| |1.943588|2.043666|2.252287|2.361358|2.207649|2.010074|2.581916|0.068967|3.245120|3.573584|4.892996|5.571674|27.233766|8.837513|17.546301|8.807594|5.485032|2.962382|2.484566|3.203661|2.053208|3.432707|2.613408|1.702439|1.633218|1.469908|1.382240|1.422198|1.568966|54.107725|0.049960|0.054050|0.063783|0.061466|0.052622|0.219639|0.206738|0.500000| |2.179603|2.249965|2.485738|2.687149|2.565848|2.308868|2.925070|0.075289|3.793554|4.313790|6.162069|6.684281|30.941354|8.848294|17.520332|8.856073|6.929096|3.507543|2.916632|3.641874|2.268671|3.775199|2.834609|1.816415|1.725406|1.537621|1.443605|1.493992|1.665205|57.859797|0.055585|0.058340|0.068608|0.072610|0.060744|0.174107|0.219775|0.303023|0.500000| |1.947788|2.072911|2.364680|2.539901|2.315852|2.040111|2.972692|0.080728|3.815641|4.577328|6.624937|6.211048|28.952631|6.949219|8.866073|17.515787|8.849535|3.830611|2.971484|3.785604|2.433253|4.113238|3.028431|1.962200|1.916942|1.703482|1.568257|1.591566|1.762013|58.823214|0.049343|0.054276|0.067977|0.065328|0.052914|0.196695|0.140152|0.211023|0.173833|0.500000| |1.838843|1.909154|2.133027|2.319991|2.193743|1.952602|2.640126|0.069771|3.305308|4.017313|5.542426|4.933289|24.226653|5.490709|8.812435|17.545525|8.831566|3.578637|2.822553|3.460221|2.223708|3.816851|2.737817|1.782907|1.743393|1.559063|1.440815|1.461578|1.610792|54.065897|0.046981|0.049768|0.059846|0.063021|0.051560|0.138060|0.123232|0.214877|0.210723|0.303196|0.500000| |2.215936|2.263391|2.575763|2.959778|2.850889|2.444099|3.461409|0.086513|4.559961|6.331870|8.915085|6.100949|29.783089|5.267355|6.553834|8.820131|17.492604|5.702975|4.127612|4.657814|2.835774|4.836288|3.345374|2.109893|2.033884|1.778133|1.630833|1.667224|1.873770|63.048529|0.055602|0.057354|0.070264|0.084885|0.064539|0.120833|0.122302|0.137729|0.195405|0.174234|0.220060|0.500000| 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