Version2.1 2020-12-17T09:07:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)-c3nc4ccccc4n3[C@H](N2)C5=C(CCCC5)Sc6nc7ccccc7s6 C12523859 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)-c3nc4ccccc4n3[C@H](N2)C5=C(CCCC5)Sc6nc7ccccc7s6 C01[X(C27H22N4S2)] 159 C1 547 C1CCC(=C(C1)Sc1nc2c(s1)cccc2)[C@H]1Nc2ccccc2-c2n1c1ccccc1n2 C1CCC(=C(C1)Sc1nc2c(s1)cccc2)[C@H]1Nc2ccccc2-c2n1c1ccccc1n2 C1CCC(=C(C1)Sc2sc3ccccc3n2)[C@H]4Nc5ccccc5c6nc7ccccc7n46 InChIKey=HMQUKSQEBUAALQ-SANMLTNESA-N InChI=1S/C27H22N4S2/c1-3-11-19-17(9-1)25-29-20-12-4-6-14-22(20)31(25)26(28-19)18-10-2-7-15-23(18)32-27-30-21-13-5-8-16-24(21)33-27/h1,3-6,8-9,11-14,16,26,28H,2,7,10,15H2/t26-/m0/s1 InChI=1/C27H22N4S2/c1-3-11-19-17(9-1)25-29-20-12-4-6-14-22(20)31(25)26(28-19)18-10-2-7-15-23(18)32-27-30-21-13-5-8-16-24(21)33-27/h1,3-6,8-9,11-14,16,26,28H,2,7,10,15H2/t26-/m0/s1 c1ccc2c(c1)-c3nc4ccccc4n3[C@H](N2)C5=C(CCCC5)Sc6nc7ccccc7s6 C01[X(C27H22N4S2)] 159 C01 547 C1CCC(=C(C1)Sc1nc2c(s1)cccc2)[C@H]1Nc2ccccc2-c2n1c1ccccc1n2 C1CCC(=C(C1)SC1=N[C]2[C]([CH][CH][CH][CH]2)S1)[C@H]1N[C]2[CH][CH][CH][CH][C]2C2=[N][C]3[C]([CH][CH][CH][CH]3)N12 [CH]1[CH][CH][C]2[C]([CH]1)N[C@@H](N3[C]4[CH][CH][CH][CH][C]4N=C23)C5=C(CCCC5)SC6=N[C]7[CH][CH][CH][CH][C]7S6 InChIKey=HMQUKSQEBUAALQ-SANMLTNESA-N InChI=1S/C27H22N4S2/c1-3-11-19-17(9-1)25-29-20-12-4-6-14-22(20)31(25)26(28-19)18-10-2-7-15-23(18)32-27-30-21-13-5-8-16-24(21)33-27/h1,3-6,8-9,11-14,16,26,28H,2,7,10,15H2/t26-/m0/s1 InChI=1/C27H22N4S2/c1-3-11-19-17(9-1)25-29-20-12-4-6-14-22(20)31(25)26(28-19)18-10-2-7-15-23(18)32-27-30-21-13-5-8-16-24(21)33-27/h1,3-6,8-9,11-14,16,26,28H,2,7,10,15H2/t26-/m0/s1 3603.4025264374 -2048.0962682 1-A 16772.4515 122 425 547 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 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9519.0443 23515.3753 27925.1404 0.99997 -0.00720 0.00271 0.00721 0.99996 -0.00554 -0.00267 0.00556 0.99998 1 0.00910 0.00368 0.00310 0.18959 0.07675 0.06463 20.30 23.24 45.60 62.66 68.35 79.37 95.68 141.50 145.77 189.84 202.19 220.74 247.80 296.71 306.48 319.57 328.32 401.17 449.42 457.81 465.79 470.62 532.04 546.18 573.18 592.00 614.58 633.24 646.00 686.79 688.38 697.00 744.37 760.22 787.71 826.68 835.89 852.45 858.10 885.51 896.19 922.12 933.39 937.18 948.53 999.92 1039.73 1053.95 1075.93 1106.86 1108.83 1122.99 1175.71 1198.31 1209.28 1220.27 1221.34 1232.24 1236.51 1274.97 1319.28 1330.87 1342.19 1353.70 1383.13 1387.07 1407.24 1409.19 1442.36 1449.78 1507.26 1522.31 1547.36 1562.64 1568.95 1585.37 1598.11 1601.18 1602.33 1608.35 1613.00 1625.56 1651.20 1680.08 1701.77 1704.14 1725.68 1750.21 1751.55 1761.98 1762.46 1782.25 1788.82 1800.34 1829.05 1874.00 1876.70 1904.78 1916.91 1939.90 1963.93 1973.87 1983.36 2012.99 2017.18 2039.80 2048.40 2051.95 2072.33 2093.35 2163.65 2169.17 2181.01 2195.96 2205.15 2215.99 2255.25 2326.18 2332.96 2333.18 2337.10 2341.24 2346.65 2359.42 2369.92 2380.11 2381.38 2435.61 2486.27 2508.51 2540.81 2563.63 2571.19 2591.64 2617.22 2629.77 2644.87 4603.68 4609.57 4610.12 4621.42 4670.95 4675.79 4684.24 4699.77 4783.32 4825.32 4833.14 4843.31 4850.42 4854.74 4861.77 4872.44 4875.04 4879.30 4884.29 4894.70 4898.27 5558.84 0.467602 0.491928 0.492872 0.410487 -2047.628666 -2047.604341 -2047.603396 -2047.685781 2.763206D-04 MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE c1ccc2c(c1)-c3nc4ccccc4n3[C@H](N2)C5=C(CCCC5)Sc6nc7ccccc7s6 C12523859 RHF 6-31G(d) (6D,10F) C1 466.128590 |X|Y|Z| 105.996531 62.702306 40.069874 64.337530 33 6 7 16 27 4 2 |36.858105| |13.697097|36.858105| |7.891654|13.802902|36.858105| |6.815807|7.933046|13.661233|36.858105| |7.923313|6.902567|7.922237|13.651826|36.858105| |13.812503|7.980399|6.865074|7.883965|13.705217|36.858105| |5.073299|4.517217|5.121393|7.818512|13.063954|7.631381|36.858105| |4.358162|3.715190|3.922908|5.203468|7.726765|6.357155|14.801308|53.358707| |3.353875|3.021159|3.268913|4.230753|5.360499|4.408999|8.990307|18.785397|36.858105| |2.770266|2.502908|2.645591|3.235084|3.899198|3.464126|5.468269|10.332127|13.696144|36.858105| |2.365551|2.199326|2.354287|2.833875|3.227205|2.848288|4.282522|6.995943|8.018253|13.809095|36.858105| |2.313964|2.208271|2.425090|2.948496|3.222842|2.750171|4.249469|6.287193|6.899555|7.864913|13.609351|36.858105| |2.611153|2.529504|2.864264|3.618768|3.882508|3.138722|5.329749|7.208856|7.806989|6.718796|7.855278|13.793858|36.858105| |3.204359|3.037247|3.457179|4.626940|5.321348|4.058955|8.657815|11.386395|13.649673|7.895789|6.959331|8.075413|13.723227|36.858105| |3.940937|3.815743|4.591252|6.913786|7.836630|5.128459|13.920510|11.660039|8.662439|5.405747|4.660300|5.136335|7.501915|13.781484|53.358707| 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|2.361299|2.530493|3.070947|3.589722|3.154281|2.572226|3.402184|3.973565|3.132400|2.715953|2.809340|3.416710|4.365862|4.048919|5.997989|6.036914|0.203443|6.531519|6.917181|10.585188|6.840907|4.587677|4.110479|4.561622|388.023441| |2.310042|2.562750|3.140856|3.444262|2.896330|2.422249|2.927055|3.407712|2.570400|2.245242|2.268613|2.626355|3.186458|3.126440|4.799798|4.748154|0.147945|6.110070|5.192530|6.816582|5.454548|3.877373|3.664270|3.840770|76.728705|36.858105| |2.052158|2.266715|2.709658|2.897203|2.486477|2.129502|2.508500|2.987342|2.259139|2.014347|2.052144|2.358135|2.776033|2.686100|4.008788|3.728853|0.117065|4.910031|3.889918|4.780322|4.177083|3.154509|2.964156|3.063120|51.332875|15.068891|53.358707| |2.000859|2.244716|2.662203|2.734113|2.325439|2.030743|2.281407|2.724384|2.020494|1.807500|1.818630|2.043044|2.363774|2.340211|3.526054|3.208815|0.096741|4.468778|3.315746|3.856470|3.518687|2.797021|2.705617|2.745098|34.963413|8.687920|18.680669|36.858105| |1.779274|1.980435|2.290914|2.320898|2.014548|1.793168|1.977282|2.401870|1.782166|1.617903|1.633404|1.817612|2.058536|2.027827|3.001392|2.630227|0.078951|3.669808|2.675702|3.028371|2.840228|2.344331|2.265599|2.286733|26.584854|5.415859|10.525689|13.690780|36.858105| |1.721704|1.929376|2.202128|2.175341|1.890077|1.709032|1.826811|2.227607|1.633698|1.486845|1.488862|1.633650|1.833104|1.829273|2.717171|2.344494|0.068811|3.345955|2.380580|2.624509|2.501448|2.129641|2.093958|2.093990|21.655777|4.173028|7.027427|7.994779|13.823133|36.858105| |1.843272|2.097813|2.399214|2.316095|1.986457|1.805299|1.885335|2.282475|1.652636|1.493480|1.480068|1.611740|1.815272|1.840293|2.773289|2.403903|0.069048|3.517210|2.456732|2.667336|2.552279|2.202615|2.211711|2.194236|20.992206|4.062066|6.250374|6.889894|7.889382|13.636568|36.858105| |2.089266|2.414897|2.828213|2.717803|2.276877|2.044280|2.138105|2.548462|1.833456|1.635711|1.610728|1.759093|2.009440|2.059159|3.162193|2.811093|0.079716|4.184638|2.912625|3.168201|2.999100|2.557276|2.607234|2.581038|24.333135|4.973050|7.112322|7.851531|6.772242|7.888111|13.804589|36.858105| |2.197472|2.521266|3.031389|3.027365|2.509920|2.196285|2.396192|2.824147|2.054866|1.818059|1.801352|1.999123|2.323817|2.361137|3.647357|3.361898|0.097292|4.897286|3.525307|3.988793|3.657745|2.963930|2.970139|2.978672|32.315232|7.789852|11.044393|13.689135|7.907257|6.933497|8.030074|13.726513|36.858105| |2.583725|2.978158|3.739814|3.882008|3.112444|2.629465|2.969323|3.396961|2.463256|2.127319|2.090584|2.341863|2.807316|2.901714|4.645289|4.592760|0.128562|6.665978|5.122824|5.944819|5.083518|3.923573|4.034509|4.100134|43.538370|10.787019|10.028835|7.421899|4.879974|4.253396|4.688393|6.705074|10.883360|388.023441| |17.735042|8.879230|5.627217|4.923619|5.636079|8.921089|4.115860|5.134869|2.972236|2.537488|2.176002|2.103661|2.323191|2.790265|4.472319|3.082263|0.075331|4.937524|2.774183|2.348200|2.105922|2.188072|2.610233|3.011912|14.830303|2.047962|2.508934|1.808605|1.628154|1.586999|1.697501|1.902125|1.976160|16.176614|0.500000| |8.904220|17.710893|8.977553|5.651093|4.966840|5.665089|3.599351|4.189329|2.581333|2.194712|1.956423|1.965758|2.221438|2.597482|4.295133|3.267465|0.080619|5.716244|2.960300|2.554790|2.273281|2.287616|2.735912|3.083549|16.356104|2.381826|2.911659|2.157651|1.926947|1.906104|2.094023|2.395896|2.440833|19.906606|0.214272|0.500000| |5.622610|8.916649|17.705582|8.890915|5.634444|4.946987|4.161577|4.485640|2.869404|2.373459|2.160799|2.256925|2.659405|3.098938|5.439338|4.689191|0.114360|9.771819|4.100877|3.497621|2.943020|2.813297|3.371185|3.928396|22.468644|3.406363|4.011964|2.970154|2.536741|2.462121|2.735497|3.292607|3.488207|30.403371|0.123847|0.216307|0.500000| |8.893274|5.649674|4.950003|5.641329|8.978651|17.739416|7.065196|9.598714|4.670632|3.756535|2.994893|2.796972|3.100937|4.002718|6.405022|3.872704|0.091984|5.731316|3.352041|2.716396|2.378453|2.503343|2.980900|3.696749|16.807680|2.194211|2.651167|1.849658|1.648200|1.569963|1.645740|1.842873|1.975604|16.588837|0.213355|0.124037|0.107458|0.500000| |2.717318|2.409819|2.483314|2.959115|3.604593|3.374382|4.754719|9.196174|8.885710|17.731545|8.871062|5.597418|4.872535|5.622079|5.972413|3.308798|0.087031|3.948050|2.997445|2.598958|2.319659|2.427603|2.556836|3.077029|16.828183|2.009375|2.476310|1.653722|1.492775|1.383660|1.394088|1.519926|1.670411|13.735565|0.070497|0.059121|0.061726|0.105211|0.500000| |2.119738|1.971972|2.085060|2.450012|2.757744|2.502618|3.487080|5.616810|5.677727|8.954400|17.717250|8.901963|5.625167|4.996943|5.023878|3.017214|0.083758|3.468436|2.845937|2.614630|2.374158|2.429410|2.403967|2.787424|17.597996|2.036259|2.541228|1.666701|1.512779|1.384878|1.373016|1.482542|1.645045|13.368991|0.054926|0.049296|0.053567|0.073539|0.213845|0.500000| |2.055972|1.983614|2.173001|2.582637|2.753542|2.388636|3.456677|4.987772|4.966102|5.626956|8.892383|17.718272|8.964875|5.703653|5.597352|3.591493|0.105428|3.890868|3.468305|3.346133|2.979338|2.900120|2.720402|3.151383|23.515124|2.541419|3.155913|1.999624|1.793979|1.606189|1.570966|1.700222|1.931495|15.838902|0.052352|0.049643|0.056989|0.067133|0.123627|0.216052|0.500000| |2.463898|2.447783|2.819617|3.516303|3.573264|2.884439|4.584614|5.843330|5.570389|4.872480|5.600081|8.891649|17.730747|8.815883|8.933937|6.209135|0.198216|5.802789|5.816533|5.554345|4.290312|3.860601|3.622946|4.518397|39.365466|3.717682|4.364755|2.648568|2.279866|1.996995|1.959551|2.173268|2.560659|22.154934|0.060831|0.060233|0.074355|0.077541|0.106172|0.123804|0.215087|0.500000| |4.042175|4.839881|7.426849|9.383148|5.810030|4.287799|5.087869|5.166810|3.519574|2.818784|2.629173|2.889142|3.638493|4.217803|7.993653|9.222283|0.220575|26.049524|6.971403|5.661828|4.104150|3.616849|4.188469|5.327322|36.466884|5.308903|5.665893|3.854185|3.076022|2.798243|2.982573|3.656569|4.378181|44.688409|0.091690|0.114331|0.222700|0.098573|0.070258|0.063618|0.072429|0.106337|0.500000| |2.282007|2.452032|2.878363|3.169137|2.827676|2.417962|2.899674|3.452853|2.612652|2.307333|2.327914|2.658220|3.150593|3.104777|4.629971|4.222124|0.112658|5.111753|6.047494|8.917191|17.519085|8.830135|6.575534|5.326523|43.941125|5.938869|6.179658|3.945136|3.129887|2.769099|2.864450|3.433806|4.227676|42.586336|0.056818|0.063135|0.082687|0.061937|0.057627|0.058290|0.071292|0.098528|0.111751|0.500000| |2.113748|2.207066|2.548413|2.890849|2.692624|2.295444|2.910870|3.563033|2.822044|2.543719|2.660210|3.154142|3.728268|3.432877|4.793624|4.166479|0.115637|4.669036|5.838195|8.957033|17.564247|8.829165|5.549629|4.968867|48.023376|5.084935|5.606154|3.389019|2.794117|2.431501|2.424247|2.773146|3.364270|30.809006|0.052937|0.056382|0.071294|0.060045|0.062517|0.066548|0.086617|0.121450|0.097265|0.304979|0.500000| |2.208747|2.282236|2.553959|2.811957|2.679957|2.368052|2.798420|3.469124|2.633103|2.380336|2.392604|2.653411|3.010062|2.991306|4.271828|3.493120|0.089216|4.199512|4.856163|5.508579|8.859994|17.551239|8.795488|5.518160|27.472636|3.462327|3.961924|2.640475|2.249162|2.066822|2.144290|2.468337|2.803679|25.336659|0.055931|0.058719|0.070480|0.062320|0.060172|0.060562|0.070963|0.089161|0.086137|0.221414|0.206072|0.500000| |2.353562|2.374888|2.669241|3.080863|3.038656|2.618916|3.364414|4.213888|3.330026|2.992785|3.049422|3.468589|4.009632|3.898109|5.336581|4.195861|0.105947|4.664916|6.078048|6.518656|8.853908|17.522552|8.885781|7.017096|30.511427|3.454273|3.917449|2.529056|2.154689|1.953295|1.995797|2.276093|2.619627|23.812578|0.059093|0.059843|0.071735|0.069778|0.073723|0.075614|0.091472|0.118279|0.091689|0.174447|0.220918|0.303040|0.500000| |2.978816|3.189334|3.701984|4.038971|3.639757|3.145927|3.537905|4.116387|2.932223|2.511483|2.402650|2.606811|3.074990|3.322809|5.251788|4.545546|0.107120|5.909435|6.566722|6.188102|6.986396|8.868112|17.515515|8.847844|28.590084|3.873024|4.239629|2.916575|2.419266|2.259194|2.432833|2.930367|3.316154|32.911941|0.073225|0.080702|0.102318|0.079234|0.063724|0.059643|0.067125|0.088930|0.122968|0.195564|0.140516|0.210617|0.173936|0.500000| |2.904157|2.930202|3.226201|3.602472|3.559717|3.168269|3.626371|4.426406|3.180605|2.767695|2.626602|2.785558|3.194125|3.470747|5.205490|4.040345|0.095096|5.012696|5.498081|4.896494|5.514585|8.803767|17.554734|8.871051|23.822653|3.032472|3.453582|2.353732|2.014789|1.886035|1.993918|2.314825|2.570325|23.626127|0.072691|0.073605|0.085180|0.083010|0.070696|0.065365|0.071145|0.088970|0.098123|0.137701|0.123605|0.212585|0.211265|0.303035|0.500000| |3.376033|3.286347|3.744970|4.754710|5.058759|4.054579|6.010269|7.027682|5.244329|4.147077|3.811486|4.126273|5.149644|6.159093|9.428222|6.522574|0.140331|6.874818|8.960373|6.173397|5.415331|6.685074|8.846330|17.525798|28.890750|3.318434|3.717574|2.438582|2.071656|1.898327|1.966518|2.265806|2.584835|24.057156|0.081559|0.078637|0.094192|0.106833|0.099837|0.089260|0.098737|0.136059|0.121872|0.122433|0.126238|0.139088|0.200652|0.174086|0.219865|0.500000| |4.331276|4.430470|5.327661|6.859947|6.544208|5.041664|6.253916|6.519966|4.308495|3.377396|3.038281|3.221139|3.968620|4.868947|8.818312|7.097875|0.142249|9.187323|8.931132|5.836934|4.921126|5.546651|8.851227|17.572270|28.068722|3.540631|3.908785|2.643652|2.218547|2.061627|2.189022|2.586208|2.925284|28.281662|0.100031|0.102793|0.130666|0.121824|0.084414|0.072766|0.078639|0.108034|0.162316|0.122784|0.109856|0.123558|0.141365|0.218959|0.209114|0.304972|0.500000| |1.666742|1.832130|2.100479|2.152387|1.897512|1.692112|1.887347|2.315464|1.735126|1.589606|1.619457|1.809239|2.031695|1.973559|2.874025|2.481626|0.075412|3.394999|2.508369|2.844305|2.674564|2.214601|2.113325|2.142752|25.573693|4.829287|9.527231|8.917508|17.740103|8.873564|5.607775|4.901323|5.637118|28.843509|0.042526|0.049355|0.063610|0.043540|0.040721|0.041850|0.050062|0.062775|0.077459|0.080286|0.074701|0.059043|0.057338|0.061716|0.052500|0.054649|0.057356|0.500000| |1.582207|1.758737|1.978364|1.951356|1.718305|1.568480|1.666142|2.051770|1.507090|1.383134|1.388186|1.515692|1.682248|1.673049|2.459853|2.085136|0.061142|2.960383|2.105785|2.300611|2.210571|1.911362|1.875322|1.874388|18.825023|3.430936|5.662142|5.669509|8.959499|17.723697|8.900903|5.635469|4.983954|24.398916|0.040810|0.048483|0.060834|0.040283|0.035914|0.036078|0.041576|0.050632|0.067646|0.067169|0.060275|0.051815|0.049165|0.055743|0.047412|0.047708|0.051320|0.213809|0.500000| |1.757570|1.998283|2.245522|2.138038|1.850583|1.705225|1.746276|2.128864|1.533680|1.392747|1.375899|1.485452|1.658443|1.688203|2.534504|2.160136|0.061447|3.175851|2.200587|2.352223|2.273356|2.006484|2.029811|2.005033|18.073558|3.324062|4.964317|4.961369|5.634206|8.890413|17.723690|8.958513|5.685236|27.327051|0.045344|0.056091|0.070928|0.043317|0.036337|0.035608|0.040213|0.049267|0.073801|0.070339|0.060034|0.054675|0.050740|0.061983|0.051481|0.050243|0.055990|0.123664|0.215474|0.500000| |2.194977|2.571864|2.993681|2.797519|2.330848|2.115184|2.150581|2.557794|1.818262|1.617468|1.578905|1.708458|1.947272|2.021759|3.130112|2.760198|0.076424|4.195534|2.873359|3.048729|2.913144|2.553498|2.668431|2.617356|22.238410|4.287600|5.764210|5.598821|4.900313|5.615457|8.903184|17.728264|8.857478|43.904302|0.055612|0.071849|0.098399|0.052689|0.041951|0.040368|0.045605|0.057832|0.101726|0.092725|0.073633|0.068834|0.062737|0.084832|0.066332|0.063432|0.074083|0.106660|0.123916|0.215083|0.500000| 2046.565100 -12019.243625 4546.166534 -224.987134 -5651.499125 3603.402786 -2048.096340 2.000748 412956C00000000F 4500B974CA37AB89 44818C050685F2EC 429E782A364E9000 C040000000000001 456731E28EA46DDD