Version2.4 2021-05-18T08:23:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccn(c1)c2nnc(s2)N3CCC[C@H](C3)C(=O)Nc4ccc(cc4F)Br C15728011 RHF 6-31G(d) (6D,7F) c1ccn(c1)c2nnc(s2)N3CCC[C@H](C3)C(=O)Nc4ccc(cc4F)Br C01[X(C18H17Br1F1N5O1S1)] 126 C1 458 O=C([C@@H]1CCCN(C1)c1nnc(s1)n1cccc1)Nc1ccc(cc1F)Br O=C([C@@H]1CCCN(C1)c1nnc(s1)n1cccc1)Nc1ccc(cc1F)Br Fc1cc(Br)ccc1NC(=O)[C@@H]2CCCN(C2)c3sc(nn3)n4cccc4 InChIKey=JCKOJWZDZAHCNW-GFCCVEGCSA-N InChI=1S/C18H17BrFN5OS/c19-13-5-6-15(14(20)10-13)21-16(26)12-4-3-9-25(11-12)18-23-22-17(27-18)24-7-1-2-8-24/h1-2,5-8,10,12H,3-4,9,11H2,(H,21,26)/t12-/m1/s1 InChI=1/C18H17BrFN5OS/c19-13-5-6-15(14(20)10-13)21-16(26)12-4-3-9-25(11-12)18-23-22-17(27-18)24-7-1-2-8-24/h1-2,5-8,10,12H,3-4,9,11H2,(H,21,26)/t12-/m1/s1/f/h21H c1ccn(c1)c2nnc(s2)N3CCC[C@H](C3)C(=O)Nc4ccc(cc4F)Br C01[X(C18H17Br1F1N5O1S1)] 126 C01 458 O=C([C@@H]1CCCN(C1)c1nnc(s1)n1cccc1)Nc1ccc(cc1F)Br O=C([C@@H]1CCCN(C1)c1nnc(s1)N1C=[CH][CH]=C1)N[C]1[CH][CH][C]([CH][C]1F)Br F[C]1[CH][C](Br)[CH][CH][C]1NC(=O)[C@@H]2CCCN(C2)c3sc(nn3)n4cccc4 InChIKey=JCKOJWZDZAHCNW-GFCCVEGCSA-N InChI=1S/C18H17BrFN5OS/c19-13-5-6-15(14(20)10-13)21-16(26)12-4-3-9-25(11-12)18-23-22-17(27-18)24-7-1-2-8-24/h1-2,5-8,10,12H,3-4,9,11H2,(H,21,26)/t12-/m1/s1 InChI=1/C18H17BrFN5OS/c19-13-5-6-15(14(20)10-13)21-16(26)12-4-3-9-25(11-12)18-23-22-17(27-18)24-7-1-2-8-24/h1-2,5-8,10,12H,3-4,9,11H2,(H,21,26)/t12-/m1/s1/f/h21H 2803.4810970496 -4105.4341108 1-A 26042.1504 114 344 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07086 -91.99918 -64.48230 -58.62182 -58.61995 -58.61983 -26.33690 -20.54825 -15.63654 -15.62290 -15.60393 -15.59505 -15.58812 -11.37088 -11.35656 -11.35308 -11.34332 -11.30835 -11.30740 -11.28305 -11.27281 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11095 0.11614 0.12905 0.14053 0.16253 0.18537 0.19886 0.20653 0.21734 0.23770 0.23909 0.25213 0.26304 0.27174 0.27386 0.28462 0.29127 0.29499 0.29765 0.30303 0.30884 0.31159 0.31671 0.32303 0.32843 0.32855 0.33402 0.35157 0.35800 0.36088 0.36916 0.37511 0.38766 0.39240 0.39577 0.40042 0.40513 0.42208 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1.00000 1 0.01717 0.00183 0.00172 0.35769 0.03809 0.03584 9.00 25.85 27.56 48.32 62.59 67.57 88.16 99.53 146.27 164.74 200.31 229.11 245.05 281.38 326.97 337.02 353.44 394.56 395.94 420.09 475.52 497.17 561.43 579.13 596.78 636.71 666.33 704.25 729.40 742.06 781.39 802.22 862.45 883.86 923.40 940.36 956.28 963.87 979.21 1004.12 1022.35 1094.48 1136.87 1148.20 1173.03 1196.09 1211.86 1214.56 1260.68 1337.68 1360.96 1364.72 1367.93 1380.84 1410.94 1418.76 1421.20 1442.42 1471.91 1477.79 1503.40 1533.32 1582.05 1605.42 1622.63 1632.77 1649.67 1693.75 1728.06 1730.63 1761.03 1768.69 1790.59 1800.01 1800.94 1846.89 1866.29 1915.15 1921.34 1974.75 1996.29 2008.26 2033.52 2055.12 2071.13 2091.54 2109.15 2149.42 2150.91 2171.86 2184.13 2207.14 2254.19 2262.18 2268.94 2276.20 2347.62 2364.09 2372.68 2387.19 2390.57 2395.58 2463.13 2488.23 2522.39 2590.27 2605.67 2609.93 2820.75 4561.20 4619.21 4621.40 4636.41 4639.30 4679.67 4706.55 4725.13 4796.70 4901.77 4921.75 4929.93 4949.23 4977.65 4990.75 5022.84 5607.03 0.362259 0.384662 0.385606 0.303720 -4105.071852 -4105.049449 -4105.048505 -4105.130391 2.746470D-04 MUNgauss RevisionA2.1 retrievium 18-May-2021 DUDE c1ccn(c1)c2nnc(s2)N3CCC[C@H](C3)C(=O)Nc4ccc(cc4F)Br C15728011 RHF 6-31G(d) (6D,10F) C1 449.032121 |X|Y|Z| 47.974952 26.269840 151.827387 57.624526 24 6 7 16 18 5 1 |36.858105| |13.286240|36.858105| |8.487637|14.126346|36.858105| |8.610123|8.617204|13.807562|53.358707| |14.131288|8.498142|8.500196|18.780502|36.858105| |5.360942|5.384970|7.808292|18.782924|7.702999|36.858105| |4.208005|4.573866|6.653503|11.117854|5.262373|15.072086|53.358707| |3.324304|3.462727|4.515578|7.360974|4.079626|8.652318|18.930013|53.358707| |3.261834|3.219198|3.999251|6.917560|4.132241|7.995807|11.720467|20.385532|36.858105| |4.233237|3.868570|4.710907|9.449231|5.997194|10.895138|10.198545|10.185354|10.823221|388.023441| |2.677597|2.619606|3.105630|5.099778|3.263822|5.099037|7.349845|11.062091|13.886022|49.383361|53.358707| |2.503243|2.393634|2.746864|4.493496|3.027320|4.200555|5.629248|7.252279|7.819935|43.118463|17.749559|36.858105| |2.128757|2.037138|2.285919|3.628439|2.503180|3.228042|4.380785|5.417252|5.137920|30.348080|10.589342|12.499798|36.858105| |1.919838|1.877612|2.114155|3.260865|2.211962|2.879556|4.086275|5.136885|4.481964|24.895568|8.983316|7.558863|12.474983|36.858105| |2.011133|1.998091|2.288035|3.508014|2.319309|3.164360|4.688672|6.191767|5.175808|26.230504|10.584564|6.534863|7.596999|12.419006|36.858105| |2.028379|2.002339|2.281155|3.513090|2.342914|3.148757|4.604411|5.926117|4.970422|26.190548|9.630812|5.800795|6.909570|8.873716|17.533310|0.500000| |2.321232|2.332683|2.751411|4.275788|2.722811|4.067180|6.319979|9.470957|7.961911|33.374332|17.751762|7.760403|6.539203|7.549328|12.422900|0.248034|36.858105| |1.789615|1.804605|2.051858|3.052855|2.018093|2.676283|4.035807|5.112688|3.919855|20.888106|6.862209|4.432825|4.942822|7.599241|12.515778|0.245596|7.658806|36.858105| |1.715843|1.740182|1.973717|2.904925|1.919581|2.520735|3.807519|4.745931|3.572814|19.391099|6.012460|4.068331|4.374774|6.459823|8.015081|0.163062|6.407564|15.885385|73.516695| |1.687842|1.705745|1.923848|2.831649|1.884509|2.438788|3.666574|4.483756|3.359162|18.627132|5.546493|3.564652|3.976895|5.411332|7.834811|0.213332|5.518424|13.995660|14.981164|53.358707| |1.527386|1.554114|1.736994|2.511962|1.680199|2.117921|3.179706|3.755709|2.746514|15.781887|4.314237|2.844928|3.107238|3.988139|5.022246|0.136620|4.047172|7.667045|11.691786|18.493156|36.858105| |1.442816|1.475921|1.644530|2.354773|1.575251|1.968099|2.957675|3.452330|2.498378|14.511360|3.856476|2.597865|2.787026|3.541154|4.183839|0.108033|3.580186|6.237355|11.703620|10.438474|13.718300|36.858105| |1.321035|1.354789|1.496137|2.120005|1.427484|1.744144|2.603818|2.964091|2.130909|12.708711|3.208010|2.184726|2.323280|2.828362|3.216441|0.085371|2.854517|4.294877|7.983127|6.951866|7.912518|13.728781|36.858105| |1.275581|1.306198|1.434595|2.028336|1.373174|1.656344|2.458336|2.763927|1.988213|12.029938|2.964720|2.013784|2.146796|2.551165|2.899482|0.079806|2.575889|3.672034|6.439585|6.198634|6.840375|7.936008|13.814701|36.858105| |1.330802|1.357387|1.492234|2.122278|1.438511|1.739045|2.575790|2.904967|2.100997|12.695268|3.148634|2.116414|2.276373|2.694476|3.126853|0.089129|2.724879|3.889886|6.410572|7.071440|7.840154|6.841800|7.939411|13.766356|36.858105| |1.454241|1.478135|1.638147|2.355803|1.588531|1.959050|2.914768|3.357939|2.448561|14.476439|3.751712|2.483686|2.705186|3.288454|3.991890|0.115797|3.333686|5.172298|7.951174|10.907408|13.719551|8.027580|6.984484|8.070809|13.898642|36.858105| |1.510834|1.526131|1.688495|2.445330|1.656675|2.034373|3.002235|3.445594|2.538820|15.141465|3.889300|2.553273|2.801842|3.312003|4.054692|0.126035|3.360102|4.773514|6.976893|9.810367|8.166187|5.312060|4.686117|5.317251|8.166815|14.240272|97.533100| |1.142923|1.172313|1.274723|1.785144|1.217532|1.435553|2.113163|2.325514|1.668265|10.334850|2.441199|1.679079|1.771820|2.042075|2.251229|0.062132|2.057934|2.697245|4.807793|4.266833|4.071061|4.589551|6.689112|10.055767|6.704873|4.631142|8.288581|2539.412838| |17.791731|8.480480|5.809773|7.983030|8.833544|4.187935|4.651799|3.845084|2.816559|25.539356|3.244916|2.271723|1.966775|1.773036|1.837795|0.051618|2.082554|1.644051|2.806824|2.120659|1.417740|1.341759|1.234911|1.196269|1.247324|1.356462|3.173264|36.689590|0.500000| |8.487005|17.792640|8.831636|7.987249|5.815496|4.208686|5.173606|4.068531|2.764435|22.665431|3.140495|2.121667|1.834787|1.711034|1.818739|0.050566|2.097931|1.665980|2.871177|2.156950|1.458684|1.393154|1.288341|1.245120|1.289425|1.393547|3.226175|38.318988|0.194757|0.500000| |5.774192|8.627748|17.848504|12.203324|5.872655|7.059421|9.886566|6.547885|4.002918|30.583075|4.241260|2.702459|2.257126|2.129628|2.339942|0.064345|2.846415|2.128092|3.658347|2.717560|1.811385|1.722839|1.567695|1.498810|1.553417|1.702945|3.923464|45.266214|0.122695|0.196989|0.500000| |8.668914|5.781158|5.857569|12.113343|17.814612|6.861826|6.439528|5.361742|4.241384|47.738164|4.658658|3.263659|2.694776|2.322958|2.397138|0.067662|2.778817|2.054485|3.454492|2.603640|1.693626|1.580219|1.427556|1.373947|1.443931|1.600767|3.774318|41.344094|0.198393|0.122888|0.126049|0.500000| |2.726823|2.538684|2.881095|4.849036|3.368857|4.473594|5.605730|6.729569|7.323361|51.496406|12.431872|17.613343|8.904557|5.523601|4.915300|0.130538|5.645227|3.582319|5.882373|4.124225|2.485741|2.277142|1.953917|1.824416|1.921501|2.224381|5.199535|52.560182|0.068947|0.061877|0.076839|0.104389|0.500000| |2.421095|2.339689|2.681569|4.303953|2.885145|3.950059|5.369777|6.787559|6.664230|37.743599|12.318471|17.470346|8.823257|6.738318|5.673625|0.132613|6.910707|4.224547|7.342543|4.536549|2.726947|2.564063|2.162459|1.967736|2.032832|2.355153|5.328184|56.179415|0.061111|0.057980|0.073913|0.085052|0.302225|0.500000| |2.145091|2.035005|2.268763|3.619023|2.527969|3.192341|4.274891|5.176106|4.882145|30.186394|9.478320|8.910580|17.535560|8.839251|6.813822|0.203235|5.712926|4.525298|6.856052|5.306162|3.046993|2.668895|2.249165|2.119030|2.287271|2.729560|6.558288|59.656005|0.055273|0.050850|0.061766|0.076361|0.219316|0.173957|0.500000| |2.013093|1.913318|2.115754|3.333098|2.343650|2.884606|3.851436|4.578504|4.198436|26.762720|7.674111|8.903706|17.549722|8.827679|5.514621|0.140657|4.902022|4.095642|6.780512|4.607312|2.757405|2.532725|2.148566|1.986744|2.083965|2.427447|5.603416|56.663976|0.052203|0.048119|0.057695|0.070466|0.213489|0.216722|0.302405|0.500000| |1.756164|1.713880|1.905776|2.909234|2.000185|2.511050|3.536101|4.295283|3.638698|21.293156|6.710396|5.503779|8.826163|17.544324|8.798286|0.214204|5.493046|6.869817|10.340354|7.411187|4.106546|3.603297|2.900569|2.642256|2.812784|3.438882|7.837364|71.777829|0.045453|0.043688|0.053206|0.058408|0.123905|0.138552|0.214824|0.210536|0.500000| |1.859835|1.831165|2.060613|3.144851|2.126289|2.755881|3.937082|4.908323|4.162527|23.301731|7.848167|6.772144|8.825533|17.561459|8.882427|0.174406|6.817748|7.105115|12.781899|6.641810|3.802679|3.568970|2.851251|2.513034|2.581972|3.081215|6.744873|68.970833|0.047737|0.046559|0.057991|0.061537|0.139097|0.196983|0.173376|0.214453|0.302984|0.500000| |2.241115|2.273820|2.678488|4.088251|2.597448|3.818085|5.976710|8.605194|6.724848|30.275098|12.297130|6.916303|5.707810|6.776876|8.824346|0.174354|17.530482|7.114246|12.574644|6.730190|3.846553|3.602457|2.874356|2.534046|2.606065|3.114354|6.817312|69.445310|0.055931|0.057187|0.077744|0.072915|0.141723|0.202714|0.131747|0.128127|0.139053|0.200018|0.500000| |2.374642|2.428283|2.902681|4.436961|2.765545|4.239048|6.994332|10.829359|7.606668|32.021007|12.535034|5.666288|4.914218|5.501667|8.809130|0.216700|17.667461|6.912127|10.170625|7.640881|4.202397|3.659113|2.939065|2.682030|2.865494|3.519271|8.043329|72.630536|0.058778|0.060799|0.084988|0.076982|0.127611|0.142327|0.128554|0.108068|0.123208|0.139713|0.302896|0.500000| |1.733444|1.742200|1.961562|2.905730|1.942373|2.503443|3.732532|4.537133|3.438381|19.259290|5.667629|3.590364|4.045656|5.218313|7.602822|0.250488|5.353654|9.433946|10.872485|26.093172|9.388744|5.736275|4.294587|4.109757|4.964482|7.722315|19.544595|99.820055|0.044477|0.044833|0.056207|0.055019|0.086126|0.090398|0.115415|0.094417|0.148001|0.123811|0.125888|0.154740|0.500000| |1.474722|1.509813|1.687897|2.420625|1.613842|2.032727|3.062681|3.606619|2.613878|15.039561|4.062563|2.763194|2.940014|3.806017|4.414125|0.108328|3.840342|6.793803|15.110448|9.447814|8.943558|17.831630|8.927646|5.657960|4.944633|5.691096|9.618511|130.128002|0.038020|0.039527|0.049196|0.044952|0.066482|0.077279|0.076300|0.074514|0.105286|0.111033|0.111894|0.106417|0.142575|0.500000| |1.266378|1.301635|1.432922|2.019658|1.362038|1.651383|2.460056|2.776336|1.990415|11.977435|2.968553|2.044097|2.153782|2.590678|2.872507|0.075302|2.610058|3.725799|7.219477|5.627472|5.644426|8.939696|17.759957|8.942965|5.651586|5.013011|8.342530|219.398809|0.032943|0.034506|0.041761|0.037754|0.051002|0.056913|0.057445|0.055976|0.073315|0.073936|0.074432|0.074046|0.098109|0.215889|0.500000| |1.284131|1.308014|1.429488|2.027318|1.381962|1.647431|2.423951|2.698193|1.952798|11.986864|2.894580|1.952383|2.094451|2.421195|2.770837|0.080336|2.446938|3.287954|5.393507|5.767648|5.621162|4.940354|5.631089|8.836962|17.770135|8.991467|16.732473|217.634568|0.033550|0.034610|0.041218|0.038540|0.049822|0.051863|0.059112|0.053548|0.070337|0.064037|0.064600|0.071610|0.118142|0.107460|0.123828|0.500000| 4103.490474 -15365.961667 4617.218025 -265.877011 -6911.130180 2803.481299 -4107.648881 2.001013 409F7FFFFFFFFFEB 444AB151B94B571C 43CDF87FB09C73C6 41F3E3E4D8000004 BC45952B2A000001 43E782B8E0B7AD31