Version2.1 2020-09-01T06:17:43Z 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 Cc1ccc(cc1)SCC(=O)NNC(=O)Nc2ccc([nH+]c2)N3CCCC3 C65774670 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)SCC(=O)NNC(=O)Nc2ccc([nH+]c2)N3CCCC3 C01[X(C19H24N5O2S1)] 147 C1 457 O=C(Nc1ccc([nH+]c1)N1CCCC1)NNC(=O)CSc1ccc(cc1)C O=C(Nc1ccc([nH+]c1)N1CCCC1)NNC(=O)CSc1ccc(cc1)C Cc1ccc(SCC(=O)NNC(=O)Nc2ccc([nH+]c2)N3CCCC3)cc1 InChIKey=NGBMMFNMPMMWSC-UHFFFAOYSA-O InChI=1S/C19H23N5O2S/c1-14-4-7-16(8-5-14)27-13-18(25)22-23-19(26)21-15-6-9-17(20-12-15)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,25)(H2,21,23,26)/p+1 InChI=1/C19H23N5O2S/c1-14-4-7-16(8-5-14)27-13-18(25)22-23-19(26)21-15-6-9-17(20-12-15)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,25)(H2,21,23,26)/p+1/fC19H24N5O2S/h20-23H/q+1 Cc1ccc(cc1)SCC(=O)NNC(=O)Nc2ccc([nH+]c2)N3CCCC3 C01[X(C19H24N5O2S1)] 147 C01 457 O=C(Nc1ccc([nH+]c1)N1CCCC1)NNC(=O)CSc1ccc(cc1)C O=C(N[C]1=CN[C]([CH]=[CH]1)[N]1CCCC1)NNC(=O)CS[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)SCC(=O)NNC(=O)NC2=CN[C](C=C2)N3CCCC3 InChIKey=PRGRIHHIGCFSHE-UHFFFAOYSA-N InChI=1S/C19H24N5O2S/c1-14-4-7-16(8-5-14)27-13-18(25)22-23-19(26)21-15-6-9-17(20-12-15)24-10-2-3-11-24/h4-9,12,20H,2-3,10-11,13H2,1H3,(H,22,25)(H2,21,23,26) InChI=1/C19H24N5O2S/c1-14-4-7-16(8-5-14)27-13-18(25)22-23-19(26)21-15-6-9-17(20-12-15)24-10-2-3-11-24/h4-9,12,20H,2-3,10-11,13H2,1H3,(H,22,25)(H2,21,23,26)/f/h21-23H 2433.4927049818 -1552.7931099 1-A 20566.7173 102 355 457 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.03468 -20.64221 -20.63294 -15.79729 -15.74617 -15.72724 -15.72034 -15.71960 -11.50721 -11.49218 -11.45880 -11.42965 -11.42778 -11.41827 -11.40428 -11.39802 -11.39289 -11.35616 -11.35042 -11.34817 -11.33725 -11.31634 -11.31365 -11.31346 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12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 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 1.00783 6370.7948 31244.7831 36368.3814 0.99999 0.00333 -0.00064 -0.00333 0.99998 -0.00604 0.00062 0.00605 0.99998 1 0.01360 0.00277 0.00238 0.28328 0.05776 0.04962 10.36 24.72 27.09 37.10 51.16 69.22 78.45 105.32 122.78 139.16 151.32 157.89 227.36 242.12 246.21 313.84 344.54 350.87 379.30 387.53 476.44 486.78 505.94 566.88 567.55 576.57 605.87 628.75 643.43 660.46 728.99 747.66 787.04 809.96 828.70 865.64 885.49 900.69 975.14 986.58 1005.56 1007.04 1033.75 1094.23 1106.38 1129.71 1162.49 1180.67 1198.07 1237.63 1251.07 1279.09 1331.59 1332.71 1363.27 1369.65 1371.38 1381.46 1419.00 1434.32 1462.44 1484.93 1510.43 1511.39 1550.18 1566.55 1567.89 1570.56 1590.91 1595.04 1602.26 1630.57 1643.79 1691.00 1721.10 1736.27 1738.65 1794.97 1803.93 1850.21 1863.65 1884.18 1894.38 1909.61 1911.51 1918.21 1929.01 1966.12 1989.67 1997.90 2022.59 2033.73 2079.14 2091.99 2112.49 2120.41 2161.15 2161.81 2193.16 2214.46 2238.54 2257.46 2296.84 2315.98 2332.20 2345.40 2353.03 2354.50 2356.38 2368.74 2398.50 2406.56 2415.85 2417.93 2488.49 2506.38 2530.35 2596.05 2611.59 2701.91 2842.72 2900.41 4617.71 4619.98 4651.13 4663.67 4668.32 4682.12 4694.96 4700.26 4738.40 4738.71 4755.16 4766.80 4816.57 4836.74 4846.77 4869.15 4871.95 4877.44 4958.74 5026.24 5490.23 5542.18 5553.76 5576.07 0.454544 0.478380 0.479324 0.394526 -1552.338566 -1552.314730 -1552.313786 -1552.398584 2.844139D-04 MUNgauss RevisionA2.0 retrievium 01-Sep-2020 DUDE Cc1ccc(cc1)SCC(=O)NNC(=O)Nc2ccc([nH+]c2)N3CCCC3 C65774670 RHF 6-31G(d) (6D,10F) C1 386.165072 |X|Y|Z| 129.780781 56.898630 22.047326 54.603780 24 6 7 16 18 5 1 |36.858105| |12.615474|36.858105| |7.560219|13.667778|36.858105| |5.018018|7.885623|13.797606|36.858105| |4.422179|6.808860|7.931622|13.690319|36.858105| |5.005698|7.887464|6.893073|7.944380|13.743373|36.858105| |7.536483|13.725181|7.977622|6.890856|7.929212|13.740925|36.858105| |3.127487|4.158341|4.706426|6.897955|10.681465|6.914263|4.706041|388.023441| |2.841368|3.619082|4.043639|5.408335|6.829327|5.260668|3.976160|74.021448|36.858105| |2.322962|2.823404|3.114613|3.928450|4.583210|3.797285|3.045370|49.291854|12.582370|36.858105| |2.142798|2.547755|2.843537|3.497010|3.809284|3.183615|2.665678|36.688849|7.968970|16.020073|73.516695| |2.144299|2.574205|2.754128|3.380439|4.055371|3.553963|2.842647|44.023419|7.810396|13.783880|15.091564|53.358707| |1.857987|2.172368|2.308725|2.741557|3.145977|2.833869|2.361055|30.849236|5.127620|8.009350|12.591835|18.896844|53.358707| |1.733273|2.007886|2.155920|2.547781|2.839453|2.531721|2.144828|27.340649|4.178950|6.000427|10.611185|10.897088|18.857225|36.858105| |1.569962|1.791105|1.914393|2.217543|2.420702|2.189893|1.895496|22.107381|3.395294|4.588669|8.629476|7.491963|11.561271|15.912689|73.516695| |1.817359|2.122253|2.304794|2.764661|3.078008|2.687871|2.258545|30.660898|4.229547|5.652727|9.582779|9.685250|11.199104|13.931688|14.979148|53.358707| |1.687198|1.942787|2.117669|2.497213|2.691974|2.363969|2.033888|25.230734|3.368588|4.151107|7.391893|6.402706|7.121651|7.783766|11.964816|18.611959|36.858105| |1.755152|2.023804|2.225927|2.630486|2.794166|2.429455|2.099691|25.745292|3.206495|3.683523|6.430334|5.426171|5.502337|5.143130|7.992418|10.741085|13.379845|36.858105| |1.616518|1.833363|2.009805|2.319535|2.406807|2.124736|1.878935|20.960987|2.642424|2.947420|5.241863|4.235048|4.331926|3.910508|6.515046|7.059329|7.823150|14.068537|36.858105| |1.453449|1.628683|1.770449|2.011941|2.079400|1.863216|1.666408|17.750761|2.332250|2.634906|4.788775|3.789705|4.027825|3.691479|6.565499|6.153407|6.748748|7.937667|13.409349|36.858105| |1.422227|1.595581|1.726483|1.965734|2.052138|1.845610|1.643086|17.738908|2.407771|2.807454|5.173472|4.104031|4.563841|4.401019|8.282373|7.061106|8.081505|7.122387|8.151917|14.246280|53.358707| |1.327637|1.477905|1.590867|1.792678|1.864055|1.692141|1.519075|15.834052|2.183194|2.532419|4.702886|3.681602|4.134863|3.890433|7.647141|5.826319|5.898158|5.188974|5.860882|9.451576|26.002219|0.500000| |1.511992|1.713921|1.854524|2.140035|2.272256|2.031795|1.782226|20.314789|2.806893|3.415429|6.296746|5.150942|5.999116|6.430558|12.234861|10.628561|14.095859|8.067114|6.911865|7.913150|18.910598|0.262397|36.858105| |1.348732|1.493929|1.617291|1.809500|1.849084|1.673747|1.518126|15.326332|2.020721|2.236579|4.072858|3.175773|3.346510|2.952414|5.324355|4.681599|4.594205|5.242498|7.854163|14.370767|11.234907|0.211953|5.292994|53.358707| |1.231504|1.352805|1.455627|1.612307|1.644316|1.502517|1.373254|13.454929|1.815157|2.013893|3.704332|2.851703|3.049886|2.665734|4.968271|4.023178|3.754266|3.913671|5.021434|7.711390|9.180526|0.216614|4.547694|17.643902|36.858105| |1.173563|1.278366|1.373916|1.505413|1.519777|1.395247|1.288675|12.181971|1.634500|1.778570|3.260393|2.488991|2.615076|2.221132|4.079126|3.328947|2.976231|3.190713|4.021456|5.241595|6.070969|0.133444|3.378783|11.019078|12.458815|36.858105| |1.216478|1.325754|1.423296|1.558125|1.573795|1.446898|1.337087|12.568322|1.650407|1.773109|3.204812|2.490796|2.578208|2.170108|3.896831|3.320061|2.962941|3.333872|4.347733|5.251689|5.619584|0.115290|3.213291|11.032723|7.933406|12.458224|36.858105| |1.346234|1.482582|1.604757|1.779558|1.800984|1.635868|1.497084|14.618697|1.891544|2.040634|3.677216|2.869099|2.949332|2.517315|4.442071|3.987401|3.697266|4.441992|6.487162|7.722417|7.036664|0.133418|3.909909|17.600432|7.792878|7.931004|12.468958|36.858105| |17.552523|8.857002|6.714932|4.598146|3.969548|4.299987|5.886626|20.662416|2.755239|2.265930|3.765389|2.813338|2.453249|1.680305|2.721282|2.377401|1.622729|1.676325|1.547858|1.401667|1.874401|0.035836|1.463574|1.774098|1.196399|1.141088|1.176280|1.297167|0.500000| |17.592646|8.837527|5.570033|4.168255|3.956074|4.741227|7.232326|20.617949|2.649416|2.190795|3.576319|2.796819|2.436820|1.663432|2.685885|2.360627|1.607453|1.663682|1.533855|1.385402|1.850665|0.035352|1.446025|1.752616|1.179617|1.123996|1.165385|1.284146|0.301736|0.500000| |17.554247|8.855230|6.746741|4.609032|3.967376|4.291347|5.866953|20.676190|2.592744|2.162979|3.575879|2.734675|2.390961|1.659171|2.681348|2.386986|1.647454|1.731768|1.609651|1.444756|1.909750|0.036382|1.479681|1.834578|1.228570|1.177463|1.226146|1.356040|0.302261|0.301712|0.500000| |7.021645|8.899795|17.705163|8.961665|5.648303|4.961496|5.660216|27.717650|3.488772|2.801567|4.675602|3.366086|2.880460|2.003169|3.198661|2.910642|1.995633|2.106340|1.929508|1.710181|2.260270|0.042671|1.766263|2.144227|1.422877|1.352526|1.399570|1.571832|0.190369|0.140627|0.192236|0.500000| |4.095751|5.624773|8.935102|17.726474|8.899436|5.648395|4.962028|46.817054|5.389083|4.094258|6.697010|4.668510|3.824488|2.662793|4.123790|3.979298|2.670806|2.840857|2.505162|2.159393|2.857743|0.052956|2.280117|2.635176|1.716371|1.601291|1.653394|1.902373|0.108285|0.095954|0.108685|0.216420|0.500000| |4.085956|5.628742|4.963413|5.646238|8.916222|17.729621|8.920023|46.933229|5.133150|3.839346|5.605107|5.134059|4.073807|2.629073|4.023673|3.765903|2.401390|2.437132|2.118084|1.864719|2.532257|0.047424|2.062781|2.272687|1.501900|1.388016|1.438902|1.623256|0.099590|0.112938|0.099391|0.107685|0.124106|0.500000| |6.974992|8.916948|5.657963|4.961271|5.651299|8.948030|17.716531|27.736471|3.414402|2.714558|4.251826|3.527317|2.981647|1.988327|3.150697|2.823733|1.875465|1.925304|1.735418|1.552419|2.088726|0.039616|1.659293|1.935221|1.293525|1.216710|1.262435|1.403410|0.152230|0.221658|0.151525|0.124190|0.107678|0.216318|0.500000| |2.891388|3.656172|3.869364|4.857039|6.321291|5.539204|4.181564|55.960186|17.581876|8.885508|11.042726|9.376443|6.463001|3.749316|5.546847|4.989028|2.954800|2.795033|2.346356|2.102253|2.965737|0.055502|2.521487|2.506701|1.671773|1.512293|1.526362|1.729371|0.078047|0.076281|0.071986|0.091874|0.126510|0.158182|0.101995|0.500000| |2.962469|3.762070|4.395442|5.915923|6.531429|4.885430|3.916962|55.852401|17.670258|9.052589|13.549156|7.806586|5.793355|3.659414|5.482306|5.047647|3.087784|2.982418|2.514155|2.234720|3.119707|0.058077|2.626044|2.663207|1.766023|1.602827|1.612461|1.841718|0.081428|0.075258|0.074982|0.107422|0.172644|0.124692|0.092232|0.300537|0.500000| |2.220312|2.677812|2.797225|3.400571|4.249022|3.881919|3.043263|45.453116|7.360861|9.225441|10.892479|26.007963|12.931745|6.157418|8.129611|7.839979|4.079088|3.596462|2.865005|2.559559|3.719007|0.068572|3.340184|2.958608|1.955646|1.722518|1.738522|1.989542|0.058941|0.059716|0.057441|0.068817|0.092752|0.119511|0.077831|0.203322|0.146190|0.500000| |1.779808|2.059438|2.178347|2.546241|2.875505|2.624474|2.224893|26.753309|4.685007|7.076765|12.311789|12.824077|25.940035|9.618796|14.109264|8.198541|4.333507|3.428201|2.807397|2.675900|4.148511|0.078579|3.899141|3.085200|2.106375|1.817035|1.773668|2.000591|0.048372|0.047748|0.046599|0.055848|0.072362|0.076636|0.057722|0.125009|0.112090|0.203400|0.500000| |1.996808|2.371093|2.587665|3.176708|3.629318|3.106763|2.547908|38.922308|5.011465|6.532383|10.113756|11.473963|10.632710|9.394540|10.861686|26.057926|9.285138|7.479089|4.885814|4.036359|5.881458|0.100477|5.774554|4.297599|2.689721|2.283277|2.318345|2.791019|0.052918|0.052772|0.053377|0.065799|0.092998|0.089018|0.064339|0.117264|0.117752|0.191565|0.156177|0.500000| |1.933751|2.261719|2.507032|3.020301|3.239864|2.765528|2.355040|30.729082|3.575318|3.966586|6.678164|5.786980|5.493400|4.791853|7.130609|9.921905|8.819238|17.712801|9.097468|5.650558|6.914295|0.111481|5.712869|5.746587|3.267223|2.790817|2.968941|3.865217|0.050888|0.050698|0.053040|0.065265|0.090842|0.076684|0.059387|0.085290|0.091464|0.108185|0.093962|0.228554|0.500000| |1.639911|1.852586|2.035665|2.332098|2.389293|2.112071|1.884408|20.272499|2.497779|2.698330|4.759556|3.815728|3.802920|3.287962|5.452167|5.732474|5.595794|9.031074|17.809281|8.815810|7.830077|0.127522|4.979508|9.610064|4.575909|3.973220|4.593946|7.249361|0.043462|0.043129|0.045735|0.054595|0.070073|0.058049|0.048314|0.061833|0.066597|0.072871|0.069101|0.115735|0.219335|0.500000| |1.448813|1.634881|1.757264|2.013552|2.143529|1.935971|1.704399|18.978234|2.714337|3.356789|6.285085|5.103629|6.286358|6.882556|15.697245|9.375097|8.908509|5.658005|4.988352|5.733533|12.492242|0.232371|17.855494|5.916805|4.060875|3.073890|2.857240|3.313688|0.039129|0.038626|0.039215|0.046495|0.059186|0.054865|0.044309|0.068691|0.070550|0.091645|0.117488|0.141433|0.123918|0.108252|0.500000| |1.192614|1.308523|1.397571|1.544478|1.588526|1.463470|1.336565|13.013270|1.759043|1.956239|3.572171|2.809575|3.037488|2.654198|5.004577|3.950898|3.638646|3.675803|4.515047|6.633993|8.774446|0.220145|4.487122|12.302790|17.535048|8.750271|6.584608|6.163309|0.032147|0.031873|0.032977|0.037794|0.045303|0.040910|0.035132|0.045346|0.047198|0.053875|0.058370|0.072939|0.085662|0.113044|0.114606|0.500000| |1.230752|1.352768|1.460394|1.620365|1.647662|1.499753|1.370186|13.511074|1.854323|2.078389|3.881496|2.917353|3.148666|2.771753|5.261042|4.107202|3.809103|3.811559|4.657370|6.950492|9.477146|0.241995|4.767555|12.270649|17.568515|8.737688|5.733466|5.871580|0.033353|0.032690|0.034010|0.039722|0.048116|0.041555|0.035787|0.047330|0.050382|0.055036|0.060946|0.075366|0.088205|0.115025|0.121684|0.299591|0.500000| |1.101944|1.194570|1.276501|1.390330|1.405959|1.300302|1.205777|11.194840|1.511553|1.641296|3.005161|2.302759|2.428976|2.044638|3.785000|3.012014|2.634918|2.760833|3.342877|4.213221|5.191330|0.116917|2.996708|7.908764|8.752076|17.615282|8.683912|5.664151|0.029803|0.029412|0.030691|0.034915|0.040852|0.036029|0.031763|0.039128|0.041157|0.044487|0.047216|0.057421|0.067933|0.091286|0.077790|0.220203|0.194145|0.500000| |1.179261|1.282446|1.385361|1.515689|1.516752|1.386365|1.284635|12.086930|1.630880|1.769658|3.270903|2.444163|2.553165|2.156426|3.951257|3.219007|2.847566|3.055907|3.794035|4.752404|5.573742|0.120663|3.190609|9.182273|8.850644|17.572484|8.814802|6.815057|0.031952|0.031272|0.032908|0.038085|0.045047|0.038097|0.033608|0.041790|0.044794|0.046791|0.049499|0.061620|0.075058|0.105195|0.081021|0.174694|0.223770|0.301896|0.500000| |1.183149|1.287507|1.372265|1.498329|1.524628|1.412845|1.305700|12.168869|1.593866|1.710237|3.067243|2.427982|2.521646|2.114246|3.801972|3.218229|2.844349|3.160163|4.013909|4.773979|5.302007|0.109676|3.085126|9.213353|6.814298|8.816072|17.568139|8.847536|0.031712|0.031620|0.033097|0.037341|0.043823|0.039253|0.034398|0.041203|0.042991|0.047420|0.048164|0.062454|0.078614|0.116327|0.076965|0.183626|0.137771|0.216772|0.173861|0.500000| |1.194451|1.294690|1.390406|1.511488|1.514678|1.395097|1.298341|11.934517|1.564120|1.662045|3.002723|2.314480|2.372387|1.968820|3.513828|2.995102|2.612672|2.948365|3.729492|4.214942|4.645507|0.094578|2.770660|7.905207|5.666419|8.691876|17.613191|8.754919|0.032107|0.031758|0.033584|0.038182|0.044570|0.038375|0.034076|0.040257|0.042694|0.045033|0.045508|0.058802|0.074888|0.112682|0.069181|0.134813|0.126983|0.196193|0.216882|0.301901|0.500000| |1.392985|1.534084|1.675199|1.858346|1.857016|1.672793|1.535667|14.964796|1.932941|2.069541|3.751389|2.860739|2.903919|2.457210|4.296850|3.898909|3.560306|4.353733|6.214228|6.637565|6.298674|0.117990|3.658257|12.306606|6.193546|6.604555|8.749246|17.564389|0.037345|0.036713|0.039106|0.045871|0.055722|0.045711|0.039795|0.048784|0.052790|0.054876|0.054821|0.076752|0.108093|0.205453|0.086432|0.134910|0.145955|0.135036|0.184354|0.174472|0.219597|0.500000| |1.386644|1.530461|1.649679|1.830796|1.865911|1.701384|1.553163|15.165544|1.925403|2.060246|3.657477|2.926170|2.981824|2.526318|4.389125|4.058537|3.730071|4.644146|6.780051|6.995251|6.505217|0.119923|3.792746|12.276792|5.860938|5.725806|8.727739|17.614092|0.036903|0.036820|0.038860|0.044664|0.054023|0.047063|0.040495|0.049000|0.051674|0.056902|0.055711|0.080096|0.114971|0.229235|0.088767|0.144822|0.128454|0.126753|0.137795|0.222782|0.194205|0.300320|0.500000| 1551.084605 -8490.113663 3134.671524 -181.928502 -3986.286036 2433.492880 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