Version2.0 2020-07-31T18:54:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)C[NH+](CC=C)Cc3ccc(s3)Cl C15411355 RHF 6-31G(d) (6D,7F) CC1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)C[NH+](CC=C)Cc3ccc(s3)Cl C01[X(C19H26Cl1N4O3S1)] 156 C1 480 C=CC[NH+](Cc1ccc(s1)Cl)CC(=O)NN1C(=O)NC2(C1=O)CCC(CC2)C C=CC[NH+](Cc1ccc(s1)Cl)CC(=O)NN1C(=O)NC2(C1=O)CCC(CC2)C CC1CCC2(CC1)NC(=O)N(NC(=O)C[NH+](CC=C)Cc3sc(Cl)cc3)C2=O InChIKey=ZIPAWKCZARGSFE-UHFFFAOYSA-O InChI=1S/C19H25ClN4O3S/c1-3-10-23(11-14-4-5-15(20)28-14)12-16(25)22-24-17(26)19(21-18(24)27)8-6-13(2)7-9-19/h3-5,13H,1,6-12H2,2H3,(H,21,27)(H,22,25)/p+1 InChI=1/C19H25ClN4O3S/c1-3-10-23(11-14-4-5-15(20)28-14)12-16(25)22-24-17(26)19(21-18(24)27)8-6-13(2)7-9-19/h3-5,13H,1,6-12H2,2H3,(H,21,27)(H,22,25)/p+1/fC19H26ClN4O3S/h21-23H/q+1 CC1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)C[NH+](CC=C)Cc3ccc(s3)Cl C01[X(C19H26Cl1N4O3S1)] 156 C01 480 C=CC[NH+](Cc1ccc(s1)Cl)CC(=O)NN1C(=O)NC2(C1=O)CCC(CC2)C C=CC[NH](CC1=[CH][CH]=C(S1)Cl)CC(=O)NN1C(=O)N[C@@]2(C1=O)CC[C@H](CC2)C C[C@@H]1CC[C@@]2(CC1)NC(=O)N(NC(=O)C[NH](CC=C)Cc3sc(Cl)cc3)C2=O InChIKey=PXVMRTXWYAHULA-XVDXERDNSA-N InChI=1S/C19H26ClN4O3S/c1-3-10-23(11-14-4-5-15(20)28-14)12-16(25)22-24-17(26)19(21-18(24)27)8-6-13(2)7-9-19/h3-5,13,23H,1,6-12H2,2H3,(H,21,27)(H,22,25)/t13-,19+ InChI=1/C19H26ClN4O3S/c1-3-10-23(11-14-4-5-15(20)28-14)12-16(25)22-24-17(26)19(21-18(24)27)8-6-13(2)7-9-19/h3-5,13,23H,1,6-12H2,2H3,(H,21,27)(H,22,25)/t13-,19+/f/h21-22H 2971.6402566116 -2033.8092325 1-A 19059.8559 112 368 480 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.94003 -92.10461 -20.69370 -20.65826 -20.64711 -15.84507 -15.77540 -15.75995 -15.69739 -11.51750 -11.50068 -11.47109 -11.45426 -11.45384 -11.44015 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0.4051 0.7676 0.1906 0.3172 0.3676 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 6 6 6 6 6 6 8 7 6 8 7 7 6 8 6 7 1 6 6 6 6 6 6 6 6 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 34.96885 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 1.00783 1.00783 6523.5089 29822.3933 33261.1387 0.99980 -0.01924 0.00470 0.01923 0.99981 0.00145 -0.00473 -0.00136 0.99999 1 0.01328 0.00290 0.00260 0.27665 0.06052 0.05426 20.17 25.03 32.21 43.07 56.85 65.54 73.21 103.82 110.25 127.33 137.38 155.96 192.26 209.51 254.16 280.81 311.31 315.06 327.93 359.53 367.12 384.12 420.24 473.94 497.66 509.32 515.88 528.03 536.17 544.92 621.52 632.82 659.24 661.72 677.53 683.23 718.64 723.80 743.77 767.57 817.39 837.26 883.83 917.91 953.22 986.99 1009.20 1033.87 1133.95 1142.09 1146.00 1158.91 1165.64 1209.92 1226.80 1235.71 1244.50 1335.22 1365.77 1399.26 1418.44 1428.42 1439.70 1479.67 1489.40 1489.61 1498.28 1514.68 1527.05 1573.05 1586.28 1589.35 1606.32 1613.39 1617.09 1643.92 1659.60 1675.85 1682.95 1693.88 1720.63 1790.77 1837.41 1839.47 1848.12 1865.92 1874.38 1884.59 1936.30 1954.62 1990.60 1999.62 2000.65 2022.80 2037.31 2066.48 2087.35 2094.30 2111.72 2127.30 2144.05 2157.86 2189.86 2196.88 2200.61 2202.64 2228.72 2236.07 2257.92 2270.77 2271.92 2303.58 2329.29 2339.40 2341.95 2346.40 2352.69 2356.56 2361.07 2362.29 2364.97 2366.11 2375.70 2377.48 2483.79 2545.91 2681.76 2841.21 2875.79 2983.09 4566.25 4575.35 4591.07 4606.71 4633.84 4639.87 4672.87 4676.05 4695.04 4700.70 4703.05 4709.40 4710.45 4721.37 4726.63 4803.84 4814.01 4816.21 4816.52 4843.42 4873.28 4939.23 4946.40 5238.99 5559.12 5614.92 0.481245 0.507515 0.508459 0.420039 -2033.327988 -2033.301718 -2033.300774 -2033.389194 2.965621D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE CC1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)C[NH+](CC=C)Cc3ccc(s3)Cl C15411355 RHF 6-31G(d) (6D,10F) C1 425.141415 |X|Y|Z| 52.992823 31.866683 123.434451 59.292091 20 6 7 16 15 4 1 |36.858105| |12.464879|36.858105| |7.522698|12.418665|36.858105| |4.883229|7.484063|12.440133|36.858105| |4.324296|6.371454|7.497707|12.393616|36.858105| |4.883788|7.485647|6.455183|7.529148|12.390859|36.858105| |7.522912|12.419000|7.574224|6.455751|7.499478|12.441744|36.858105| |3.252839|4.350581|4.908476|7.584909|12.489159|7.575936|4.906753|36.858105| |2.971338|3.899095|4.244372|6.237626|7.800169|6.150977|4.216972|16.128610|73.516695| |2.851819|3.590236|4.062290|5.540268|8.203844|5.636434|4.100471|13.752325|14.814533|53.358707| |3.065151|3.784210|4.384616|5.534785|8.071890|5.525088|4.381402|8.193448|9.804747|18.495170|36.858105| |2.689346|3.159076|3.603146|4.224932|5.398905|4.187098|3.580917|5.514741|7.484512|11.311943|15.935845|73.516695| |3.904150|5.097385|6.098698|7.642145|12.985579|7.637645|6.099618|8.263268|9.769763|11.895841|14.250867|14.701978|53.358707| |2.374859|2.874080|3.198729|4.125193|5.235632|4.101510|3.188256|7.849449|11.862029|19.146092|7.955004|12.253395|7.487875|53.358707| |2.195687|2.601954|2.973814|3.765909|4.324104|3.375183|2.771319|5.778608|9.265623|11.168636|6.333799|10.974275|6.300619|19.249835|36.858105| |2.294241|2.716905|3.227377|4.130062|4.431471|3.331575|2.803301|5.544752|8.776473|9.628686|6.149212|10.526621|6.484186|11.510027|15.955705|73.516695| |1.870175|2.157586|2.402164|2.896096|3.236567|2.705339|2.290830|4.053387|6.903432|7.038540|4.403032|8.199523|4.681940|10.626963|12.491588|14.417620|36.858105| |1.772295|2.007293|2.258864|2.647818|2.859662|2.396350|2.097765|3.351532|5.612442|5.629963|3.894241|7.646220|4.250709|7.255744|7.917078|12.831732|12.819234|53.358707| |1.850295|2.101616|2.410443|2.847908|2.996270|2.459001|2.162257|3.482850|5.816118|5.729655|3.997244|7.679949|4.432851|7.046426|8.061952|15.986637|9.519226|25.602640|0.500000| |1.795592|2.012199|2.254493|2.579765|2.833783|2.394959|2.129055|3.182680|5.143512|5.487403|4.133692|8.882190|4.426630|6.637464|6.308374|10.429821|7.680011|17.013904|0.257857|36.858105| |1.744756|1.923237|2.175584|2.427676|2.577273|2.186252|1.998006|2.772644|4.485352|4.563816|3.585633|7.637019|4.042591|5.101157|4.651797|8.649203|5.046687|10.346554|0.207405|12.697077|36.858105| |1.888759|2.071967|2.383736|2.624583|2.746072|2.299304|2.133827|2.853375|4.528953|4.650882|3.848739|8.319001|4.421217|4.905979|4.340952|8.581039|4.225575|7.596896|0.167756|7.734080|14.427121|36.858105| |1.558946|1.740493|1.930863|2.216305|2.348702|2.029310|1.804309|2.701234|4.659245|4.300282|2.979370|5.728342|3.409873|5.294054|5.063942|8.489628|7.577086|17.162784|0.256450|7.569854|6.054826|4.441218|36.858105| |1.513049|1.691111|1.877012|2.164107|2.243707|1.945438|1.729869|2.597490|4.614892|3.968752|2.681963|4.958362|3.157327|4.802340|4.515534|7.860411|6.156368|10.335816|0.201360|4.953587|4.363364|3.563178|12.727359|36.858105| |1.502379|1.671007|1.871827|2.145049|2.164713|1.870118|1.681807|2.461382|4.387002|3.663977|2.508538|4.585353|3.022010|4.253756|3.948853|7.382859|4.733687|7.834672|0.175666|4.145482|3.994322|3.437679|7.486569|14.116534|36.858105| |1.430929|1.588378|1.764291|2.015440|2.012066|1.762313|1.587963|2.287256|4.172919|3.303674|2.232836|3.998058|2.745992|3.775347|3.349308|6.189110|3.853459|5.716122|0.124803|3.215657|3.079223|2.753598|5.049563|8.191728|13.309167|36.858105| |1.392503|1.550098|1.699542|1.947333|1.972918|1.749427|1.563963|2.273856|4.208915|3.277583|2.176972|3.876168|2.669590|3.805933|3.294333|5.814269|3.910778|5.428078|0.112258|3.057615|2.815673|2.498395|4.837302|7.721170|8.287757|14.169194|36.858105| |1.429160|1.598630|1.743060|2.008834|2.094674|1.857467|1.642054|2.454458|4.496042|3.654737|2.405287|4.344392|2.874985|4.428887|3.871807|6.432280|5.138393|6.918548|0.131257|3.717102|3.218570|2.745406|6.722486|10.953400|7.446966|7.420430|11.029272|388.023441| |1.299094|1.438978|1.557408|1.768159|1.781202|1.610036|1.446727|2.036331|3.832264|2.862434|1.897890|3.338282|2.372177|3.249107|2.683668|4.708384|3.044837|4.064926|0.083588|2.425391|2.251544|2.046673|3.416846|4.598463|4.808767|6.958643|11.142185|45.456452|448.794386| |17.554162|8.779081|6.863851|4.525431|3.791664|4.047572|5.473544|2.966228|4.912056|3.548747|2.767840|4.367131|4.660479|3.008309|2.079241|3.903762|1.782769|2.317321|0.049669|1.712943|1.678885|1.819599|1.508303|1.475225|1.477542|1.414429|1.370576|9.904141|10.300540|0.500000| |17.555233|8.779715|5.473668|4.047256|3.791737|4.526073|6.863059|2.965953|4.902734|3.558129|2.767117|4.358061|4.660301|3.004956|2.027530|3.713561|1.749610|2.247385|0.047505|1.672545|1.617641|1.734277|1.463750|1.421916|1.406414|1.345539|1.317619|9.635936|9.934052|0.301865|0.500000| |17.528696|8.772210|6.789418|4.511941|4.146282|4.512421|6.791519|3.117359|4.959412|3.850149|3.146804|4.996693|5.477825|3.208747|2.191221|4.078965|1.870758|2.437166|0.051875|1.839873|1.802161|1.970599|1.570760|1.511040|1.498366|1.416536|1.373665|10.067978|10.227531|0.301566|0.301610|0.500000| |8.924633|17.486940|8.928539|6.866312|5.704420|6.868712|8.927012|4.238148|7.147370|4.612359|3.397939|5.060789|5.898073|3.769424|2.507838|4.629694|2.096004|2.632238|0.056201|1.909178|1.815193|1.932063|1.691614|1.662582|1.646422|1.581798|1.551496|11.306542|11.671466|0.213463|0.213496|0.173511|0.500000| |6.875012|8.811928|17.553803|8.887371|5.491609|4.846784|5.506417|4.097805|6.630880|4.706226|3.643291|5.519293|6.344102|3.869465|2.717469|5.313197|2.235002|2.896413|0.063548|2.103750|2.057338|2.254752|1.843628|1.813375|1.831924|1.740914|1.666985|11.981207|12.332215|0.205743|0.140744|0.167987|0.215520|0.500000| |6.948473|8.830491|17.481113|8.808605|6.704650|5.635727|6.781321|4.487466|6.696321|5.448519|4.646545|6.969203|9.017686|4.302237|2.972845|5.774566|2.408862|3.136613|0.068336|2.350464|2.298838|2.568276|1.958876|1.879102|1.871676|1.744239|1.670652|12.251838|12.191511|0.172644|0.141073|0.205767|0.174287|0.304690|0.500000| |4.507182|6.757699|8.835635|17.561065|8.935239|6.836654|5.692281|7.115188|12.195289|6.693059|4.525220|6.348020|7.646588|5.260164|3.529779|6.766841|2.772956|3.407711|0.074530|2.386914|2.233094|2.369424|2.131402|2.119537|2.108539|2.015762|1.962746|14.252361|14.502178|0.119601|0.107703|0.110753|0.202842|0.215255|0.173221|0.500000| |4.058023|5.462558|8.785669|17.550842|8.833108|5.493998|4.842070|6.939786|10.235290|7.643619|5.696896|7.938759|9.700249|5.883685|4.177749|8.676515|3.143859|3.982383|0.089624|2.823943|2.688545|2.946240|2.417950|2.366277|2.372541|2.207396|2.100959|15.305655|15.098443|0.108431|0.094541|0.108275|0.140406|0.212688|0.213570|0.302729|0.500000| |4.507975|6.758820|5.691323|6.832534|8.927330|17.555694|8.834276|7.102741|11.978025|6.783979|4.518292|6.304596|7.641268|5.231229|3.192913|5.581020|2.599114|3.105993|0.065059|2.233959|2.035698|2.115448|1.958882|1.907387|1.839202|1.756221|1.755306|13.153031|13.120421|0.107715|0.119636|0.110768|0.202932|0.127518|0.131132|0.203111|0.140284|0.500000| |4.060110|5.465485|4.842519|5.493717|8.829999|17.549814|8.795754|6.923536|10.024409|7.876228|5.679253|7.806635|9.694963|5.819300|3.398282|5.757985|2.765883|3.298924|0.067893|2.452804|2.206813|2.296014|2.051565|1.944183|1.844452|1.730988|1.731714|13.269769|12.781045|0.094575|0.108491|0.108340|0.140466|0.106755|0.126281|0.140318|0.123451|0.302492|0.500000| |6.941319|8.827487|6.783580|5.641596|6.715160|8.817944|17.487000|4.490354|6.665050|5.506341|4.647332|6.921102|9.032496|4.290770|2.761439|4.974143|2.291616|2.893870|0.060716|2.202715|2.082419|2.249118|1.820785|1.724407|1.672692|1.565119|1.535065|11.523151|11.322523|0.140987|0.172405|0.205589|0.174242|0.139207|0.198591|0.131243|0.126363|0.173293|0.214018|0.500000| |6.877346|8.812770|5.506547|4.846256|5.491910|8.887327|17.554747|4.095347|6.573268|4.760524|3.639969|5.476193|6.344873|3.852018|2.464358|4.372926|2.086701|2.599407|0.054231|1.936448|1.816146|1.920461|1.665098|1.601235|1.553694|1.476884|1.463708|10.926942|10.969689|0.140757|0.205789|0.168119|0.215438|0.123337|0.139210|0.127499|0.106739|0.215196|0.212923|0.304582|0.500000| |4.231124|5.256562|6.302393|6.621112|8.690830|6.475951|6.181392|5.815960|7.668902|8.291313|9.381862|12.911297|26.074832|5.958742|3.887976|7.237832|3.031104|3.877074|0.082601|3.035123|2.863027|3.205849|2.323921|2.145339|2.070480|1.881223|1.817949|13.824321|13.013021|0.101743|0.101262|0.127349|0.118266|0.133082|0.215412|0.135965|0.173758|0.134231|0.168186|0.209181|0.130570|0.500000| |2.219179|2.646396|2.851144|3.535132|4.492812|3.809352|2.988873|6.276774|10.065227|12.939415|6.479454|10.726236|6.425489|26.036703|9.282689|10.807154|7.325464|6.714318|0.125935|4.650188|3.510781|3.299116|3.765288|3.369823|2.921182|2.615109|2.691462|22.838708|18.668030|0.057156|0.058113|0.061279|0.071135|0.070625|0.078405|0.093319|0.099943|0.099965|0.114869|0.082405|0.075371|0.108021|0.500000| |1.806095|2.071033|2.260191|2.678986|3.064363|2.639929|2.237031|3.785785|6.417934|6.636148|4.223774|8.053536|4.478116|9.912694|8.665089|10.515421|17.627001|12.337562|0.183649|7.306628|4.672467|3.881049|6.551856|5.127986|3.947761|3.318993|3.456988|32.975517|22.411654|0.047521|0.047324|0.050335|0.055788|0.058039|0.063171|0.071203|0.078859|0.070210|0.076699|0.062510|0.057174|0.081084|0.223831|0.500000| |1.785775|2.058109|2.278156|2.749406|3.003091|2.548347|2.160649|3.789946|6.798024|6.115638|3.738390|6.684747|4.172330|8.706674|8.924314|12.015438|17.639773|12.302114|0.215816|5.590773|4.149233|3.552258|7.281579|7.160210|5.311789|4.483826|4.768529|47.032601|29.037329|0.047604|0.046588|0.049184|0.056297|0.059563|0.062559|0.074909|0.082560|0.069464|0.071714|0.059255|0.055089|0.075305|0.169165|0.299942|0.500000| |1.973119|2.234562|2.513623|2.905258|3.288052|2.731162|2.399423|3.698643|5.775800|6.755426|5.301072|12.310859|5.337082|8.129373|7.452481|11.853831|7.592073|12.292857|0.214586|17.650182|8.956966|7.391469|5.591845|4.132783|3.571410|2.888248|2.774340|23.496354|18.133814|0.051799|0.050855|0.056374|0.058344|0.064108|0.073335|0.073419|0.088114|0.069608|0.078318|0.069521|0.060037|0.100414|0.155363|0.206244|0.148375|0.500000| |1.671285|1.859387|2.044708|2.312224|2.558825|2.223194|1.983039|2.867808|4.700873|4.863080|3.616027|7.660427|3.947584|5.893041|5.161536|8.154812|6.710491|12.358904|0.182303|17.601491|8.808088|5.822039|7.294492|4.674437|3.788901|3.012873|2.944946|26.253831|19.000754|0.044211|0.043632|0.047535|0.049207|0.053028|0.058965|0.060013|0.068966|0.057916|0.064041|0.056972|0.050699|0.075613|0.121642|0.205396|0.142925|0.300739|0.500000| |1.592009|1.737949|1.946680|2.147636|2.254922|1.948281|1.795612|2.417170|3.981822|3.871232|2.985209|6.161514|3.462269|4.315376|3.838663|7.053666|4.326611|8.643408|0.169851|8.581803|17.701978|9.146025|6.110200|4.410942|4.078323|3.123073|2.836686|22.930548|18.164330|0.042775|0.041226|0.045581|0.045849|0.051617|0.056814|0.055538|0.065527|0.050864|0.054611|0.051773|0.045756|0.068523|0.084036|0.113425|0.103913|0.172481|0.210120|0.500000| |2.109496|2.338062|2.730673|3.028733|3.204215|2.618785|2.420948|3.280475|5.062860|5.467095|4.781049|10.799233|5.371593|5.564174|4.845504|9.820851|4.338810|7.203625|0.161152|7.058005|9.077195|17.701735|4.002008|3.306562|3.181386|2.610025|2.395754|18.676375|15.952405|0.056050|0.053351|0.061465|0.059868|0.070751|0.082902|0.074314|0.095379|0.065903|0.072415|0.071527|0.059710|0.108653|0.101488|0.110297|0.099841|0.223183|0.147156|0.173395|0.500000| |1.808509|1.953834|2.243453|2.415815|2.474231|2.102508|1.987547|2.520770|4.044378|3.975268|3.276083|6.840612|3.925719|4.108672|3.533359|7.005956|3.453926|5.985188|0.132635|5.519856|9.118959|17.731911|3.792761|3.176115|3.163902|2.578942|2.318088|17.670599|15.434107|0.048767|0.046140|0.052621|0.050619|0.059700|0.067432|0.060848|0.075116|0.053965|0.057961|0.058271|0.049940|0.080572|0.077438|0.088957|0.083806|0.145193|0.126828|0.218678|0.288669|0.500000| |1.509456|1.668154|1.854634|2.095352|2.196802|1.905178|1.719789|2.460746|4.203132|3.883501|2.780713|5.425830|3.225159|4.587940|4.258976|7.497772|5.610176|12.444507|0.218556|7.374021|7.088414|4.926499|17.659367|8.971365|6.902406|4.634321|4.217892|37.210135|24.704007|0.040692|0.039322|0.042488|0.044824|0.049430|0.052725|0.055615|0.063684|0.050826|0.053342|0.048538|0.044106|0.062035|0.090218|0.140476|0.145521|0.146292|0.196899|0.226019|0.116270|0.119509|0.500000| 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