Version2.4 2021-05-20T06:07:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)[C@@H](CCSC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@@H]1c3ccc(cc3)Br C36601955 RHF 6-31G(d) (6D,7F) COC(=O)[C@@H](CCSC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@@H]1c3ccc(cc3)Br C01[X(C19H24Br1N4O3S1)] 150 C1 487 CSCC[C@H](C(=O)OC)NC(=O)N1CCc2c([C@@H]1c1ccc(cc1)Br)[nH+]c[nH]2 CSCC[C@H](C(=O)OC)NC(=O)N1CCc2c([C@@H]1c1ccc(cc1)Br)[nH+]c[nH]2 COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c3ccc(Br)cc3 InChIKey=CVCNBTXJWJHBGP-WBVHZDCISA-O InChI=1S/C19H23BrN4O3S/c1-27-18(25)15(8-10-28-2)23-19(26)24-9-7-14-16(22-11-21-14)17(24)12-3-5-13(20)6-4-12/h3-6,11,15,17H,7-10H2,1-2H3,(H,21,22)(H,23,26)/p+1/t15-,17+/m1/s1 InChI=1/C19H23BrN4O3S/c1-27-18(25)15(8-10-28-2)23-19(26)24-9-7-14-16(22-11-21-14)17(24)12-3-5-13(20)6-4-12/h3-6,11,15,17H,7-10H2,1-2H3,(H,21,22)(H,23,26)/p+1/t15-,17+/m1/s1/fC19H24BrN4O3S/h21-23H/q+1 COC(=O)[C@@H](CCSC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@@H]1c3ccc(cc3)Br C01[X(C19H24Br1N4O3S1)] 150 C01 487 CSCC[C@H](C(=O)OC)NC(=O)N1CCc2c([C@@H]1c1ccc(cc1)Br)[nH+]c[nH]2 CSCC[C@H](C(=O)OC)NC(=O)N1CCC2=C([C@@H]1[C]1[CH][CH][C]([CH][CH]1)Br)[NH][CH][NH]2 COC(=O)[C@@H](CCSC)NC(=O)N1CCC2=C(N[CH]N2)[C@@H]1[C]3[CH][CH][C](Br)[CH][CH]3 InChIKey=WOBQKHPTFHDTSS-WBVHZDCISA-N InChI=1S/C19H24BrN4O3S/c1-27-18(25)15(8-10-28-2)23-19(26)24-9-7-14-16(22-11-21-14)17(24)12-3-5-13(20)6-4-12/h3-6,11,15,17,21-22H,7-10H2,1-2H3,(H,23,26)/t15-,17+/m1/s1 InChI=1/C19H24BrN4O3S/c1-27-18(25)15(8-10-28-2)23-19(26)24-9-7-14-16(22-11-21-14)17(24)12-3-5-13(20)6-4-12/h3-6,11,15,17,21-22H,7-10H2,1-2H3,(H,23,26)/t15-,17+/m1/s1/f/h23H 3311.8521659041 -4143.1017627 1-A 16384.4899 120 367 487 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15.99491 12.00000 1.00783 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 1.00783 12.00000 1.00783 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 15179.4053 20930.8207 25984.4766 0.99245 -0.12212 -0.01147 0.12192 0.99239 -0.01698 0.01345 0.01545 0.99979 1 0.00571 0.00414 0.00333 0.11889 0.08622 0.06945 14.84 17.75 32.05 50.62 58.61 61.26 77.09 90.60 93.50 114.99 132.82 141.78 170.46 189.67 212.99 238.31 241.39 277.05 288.70 303.37 309.57 327.34 364.18 383.80 419.81 459.16 492.92 525.18 544.20 550.36 566.34 593.87 627.98 659.41 677.55 706.00 793.25 834.36 889.67 955.52 965.86 991.08 1005.00 1060.20 1067.17 1088.09 1093.57 1122.93 1139.62 1141.32 1165.64 1195.26 1210.92 1239.51 1270.38 1290.95 1300.39 1336.23 1373.97 1405.53 1461.01 1472.10 1473.43 1489.87 1503.35 1514.21 1551.79 1555.29 1580.72 1596.48 1600.55 1609.25 1631.86 1658.92 1688.50 1701.01 1714.50 1725.24 1742.83 1807.48 1821.77 1826.72 1863.21 1865.74 1874.12 1883.51 1892.45 1912.19 1919.35 1928.36 1971.85 1975.42 1979.69 2019.29 2058.63 2067.80 2076.05 2102.35 2124.03 2147.36 2160.20 2183.60 2198.10 2223.74 2230.52 2236.63 2270.83 2327.06 2335.11 2344.05 2350.61 2357.92 2359.98 2362.28 2367.94 2368.92 2375.19 2377.42 2401.80 2448.54 2466.60 2537.81 2587.47 2677.11 2806.42 2882.12 4617.90 4639.40 4650.09 4652.32 4662.73 4674.22 4691.09 4711.05 4721.03 4740.62 4753.68 4778.10 4784.56 4798.67 4814.73 4845.44 4869.50 4892.97 4904.31 4915.60 5018.74 5494.58 5531.22 5546.99 0.456476 0.482990 0.483934 0.393217 -4142.645286 -4142.618773 -4142.617829 -4142.708546 3.042663D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE COC(=O)[C@@H](CCSC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@@H]1c3ccc(cc3)Br C36601955 RHF 6-31G(d) (6D,10F) C1 467.075249 |X|Y|Z| 90.371897 72.726670 54.117735 70.852564 15 6 7 12 3 |36.858105| |13.380256|73.516695| |8.140310|25.807519|36.858105| |7.146174|15.264308|16.008850|73.516695| |5.166084|14.407384|12.496968|14.137517|36.858105| |4.885837|13.428861|8.985664|10.858374|17.659029|0.500000| |4.446216|11.322521|7.575778|10.085550|12.402454|0.245191|36.858105| |3.369460|7.897872|4.916180|7.137759|7.484655|0.195331|12.465389|36.858105| |2.809261|6.099104|3.627020|5.614286|4.594676|0.118788|6.946528|10.487165|388.023441| |2.322062|4.913732|2.874664|4.525215|3.576953|0.098905|4.570823|6.846498|74.889720|36.858105| |3.998968|9.450912|7.828357|12.491782|13.114073|0.256195|7.764264|6.205312|29.281118|3.361475|53.358707| |3.674852|8.181611|6.240331|10.780844|7.901007|0.206316|5.134361|4.538323|23.109266|2.842462|18.905186|36.858105| |3.838106|8.513164|5.999341|9.856716|7.010561|0.217387|4.565650|4.102341|21.097912|2.661351|11.465757|15.902336|73.516695| |3.017238|6.290542|4.535860|8.500096|5.216950|0.134807|3.987263|3.689626|20.279192|2.555644|11.128614|13.735669|15.001493|53.358707| |2.706171|5.409845|3.678114|6.947766|3.947135|0.107624|3.123749|2.939719|16.790363|2.178224|7.084357|7.832955|12.524966|17.757554|36.858105| |2.269566|4.514447|2.951384|5.387365|3.258209|0.091206|2.720946|2.690708|15.715214|2.113490|5.594577|5.486941|9.233929|10.432552|12.413740|36.858105| |2.105321|4.186966|2.750271|5.047919|3.078892|0.083713|2.681523|2.694992|16.133562|2.176565|5.386723|4.805860|7.472597|9.440098|7.918223|12.756500|36.858105| |2.226478|4.470431|3.004869|5.572243|3.415108|0.089529|3.016345|3.009433|18.041304|2.379544|6.269460|5.267437|7.544351|10.894994|7.014377|7.615111|14.227726|36.858105| |1.957719|3.875263|2.546345|4.708370|2.855914|0.074847|2.645751|2.686512|16.880955|2.262404|4.953624|3.878176|5.801178|6.966543|4.707461|5.247229|8.716975|13.771708|53.358707| |1.926643|3.802297|2.495853|4.630435|2.787850|0.072005|2.651557|2.689060|17.320121|2.300882|4.775209|3.567016|5.313888|6.119864|3.989563|4.187477|6.048576|8.951316|25.938253|0.500000| |1.771275|3.469561|2.233159|4.099378|2.474098|0.066314|2.291622|2.347535|14.890198|2.042411|4.134449|3.306861|5.185970|5.724065|4.242024|5.205102|8.646783|8.663591|19.746533|0.257418|36.858105| |1.828589|3.586103|2.303643|4.212893|2.547979|0.069498|2.298932|2.345149|14.539754|2.000088|4.259888|3.579230|5.747978|6.315506|5.114395|7.316682|13.756824|8.734228|12.177188|0.171223|14.485281|53.358707| |1.710658|3.328265|2.107214|3.836217|2.307562|0.063710|2.088247|2.135662|13.340168|1.854899|3.755885|3.155034|5.236286|5.329590|4.466373|6.469518|8.933950|6.052940|8.394565|0.131823|9.275678|25.950791|0.500000| |2.664710|5.488158|3.881633|7.292076|4.531093|0.113005|3.853244|3.683955|21.159029|2.663083|9.420532|7.685163|9.510402|17.796828|7.512807|6.196343|7.488265|12.630408|10.033503|0.182664|5.208543|7.095330|0.115451|36.858105| |2.673209|5.638610|3.968990|7.111512|4.987292|0.123562|4.421651|4.427846|24.844855|3.117661|10.642404|7.420332|9.225199|12.608425|5.740623|5.161985|6.096839|9.107733|8.916134|0.172275|4.745791|6.286497|0.104762|17.584023|0.500000| |2.672500|5.348987|3.794636|7.557491|4.113121|0.098543|3.667690|3.348070|20.278668|2.474792|7.829315|5.623036|7.485049|10.202209|5.419935|4.425242|5.170240|7.575986|8.387306|0.176821|4.424606|5.643637|0.095287|12.472565|0.249731|36.858105| |2.746012|5.296725|3.726861|7.887106|3.716403|0.089863|3.248649|2.876327|17.647208|2.154813|6.556244|4.958352|7.026362|8.615087|5.273558|4.085032|4.438269|5.631832|6.463517|0.132759|3.761695|4.968339|0.086861|7.450067|0.157272|13.717855|36.858105| |2.578076|4.823610|3.285925|6.976817|3.174389|0.076949|2.907596|2.566800|16.400172|1.992983|5.194770|3.748635|5.595809|5.930017|3.841588|3.174136|3.435722|4.160409|5.249419|0.112716|3.177179|4.099711|0.073566|4.980872|0.117576|7.912995|13.768826|36.858105| |2.384992|4.487670|3.004789|6.147678|2.976797|0.071935|2.869993|2.573106|17.040048|2.058380|4.771354|3.284132|4.922572|5.026268|3.197654|2.774538|3.080101|3.781354|5.070144|0.114858|3.044732|3.795622|0.068235|4.427280|0.111914|6.860957|7.955350|13.754215|36.858105| |2.338659|4.522725|3.042036|5.993451|3.169587|0.076134|3.149521|2.894993|19.390334|2.332212|5.196065|3.450836|5.064820|5.275030|3.219494|2.864619|3.282182|4.210562|5.821788|0.139119|3.350219|4.055661|0.071836|5.013309|0.133804|7.882099|6.863147|7.924106|13.780933|36.858105| |2.465715|4.913903|3.388960|6.558062|3.716171|0.088719|3.602539|3.366217|21.559850|2.604304|6.576785|4.335047|6.064176|6.925071|3.940472|3.485431|4.125189|5.765419|7.633447|0.183252|4.057615|4.891804|0.084070|7.587296|0.204857|13.699574|7.960592|6.893622|7.979610|13.745269|36.858105| |2.110160|3.852198|2.474950|4.984112|2.398580|0.059101|2.370879|2.143751|14.714588|1.795763|3.630834|2.511268|3.925856|3.699667|2.459265|2.194355|2.384889|2.774975|3.813769|0.085436|2.420760|3.038812|0.056151|3.077184|0.080388|4.083938|4.604809|6.704124|10.089786|6.710089|4.609246|2539.412838| |17.644122|16.416108|7.200182|12.661699|4.708657|0.117652|4.309433|3.234020|19.870562|2.272037|5.162108|3.405770|6.071801|3.923538|2.566872|2.157742|2.037170|2.181295|2.639162|0.053543|1.744690|2.424639|0.046149|2.617251|0.072804|2.708081|2.812998|2.709848|2.531740|2.458171|2.538402|77.290445|0.500000| |17.680288|16.898585|5.955038|9.139869|4.380061|0.120787|3.978547|3.154464|19.138096|2.262235|4.656055|3.174582|5.978779|3.597554|2.407048|2.067822|1.920227|2.012034|2.433380|0.048880|1.633307|2.295797|0.044137|2.359653|0.066299|2.343492|2.383313|2.252359|2.111196|2.085246|2.190807|64.586210|0.298465|0.500000| |17.647200|16.431582|7.206084|12.644840|4.700057|0.126131|3.851920|3.028294|17.889977|2.129994|5.275849|3.766046|7.182025|4.252928|2.877870|2.377444|2.168913|2.266674|2.691429|0.053630|1.799066|2.551914|0.048876|2.694078|0.073516|2.691546|2.828131|2.635484|2.383121|2.301244|2.430167|71.524991|0.299736|0.298508|0.500000| |4.998037|12.903636|7.223318|9.403661|8.875198|0.207284|17.598123|8.881613|45.487102|4.283389|7.694385|4.204680|7.044085|4.555295|2.742580|2.407454|2.348525|2.588873|3.135395|0.064137|2.030560|2.781273|0.052170|3.193563|0.098429|3.097261|2.843737|2.610548|2.578476|2.766129|3.052212|74.912037|0.134252|0.128305|0.114031|0.500000| |4.137177|9.689552|6.763558|10.191882|8.850208|0.173928|17.519670|8.818473|47.663630|4.258550|9.843940|4.770661|7.229201|5.361675|3.057246|2.650687|2.676795|3.088153|3.741857|0.078043|2.343704|3.143351|0.057855|4.008138|0.127558|4.049826|3.555347|3.244227|3.284209|3.668630|4.144689|91.341041|0.117746|0.101227|0.100549|0.303602|0.500000| |3.053567|6.977870|4.536184|6.882279|6.978168|0.182488|8.808957|17.592866|56.340697|6.361298|9.542196|5.115992|7.865249|5.769812|3.278318|3.042843|3.104450|3.526907|4.242686|0.086261|2.684297|3.638017|0.066797|4.363647|0.154871|3.782941|3.122604|2.722827|2.726280|3.131996|3.793287|75.525825|0.081529|0.078550|0.078483|0.173849|0.205692|0.500000| |3.341226|7.846587|4.590781|6.549564|6.689341|0.204141|8.857730|17.570281|56.396691|6.650051|7.240049|4.239139|7.247132|4.639963|2.810361|2.605828|2.552056|2.765075|3.353119|0.067575|2.199550|3.037170|0.057152|3.282439|0.106476|2.934377|2.578916|2.303319|2.279374|2.513691|2.887610|65.619037|0.086681|0.089180|0.083634|0.218002|0.173679|0.301831|0.500000| |2.212961|4.674932|2.794688|4.455443|3.524515|0.097646|4.289698|6.408907|55.906393|17.592134|4.731161|2.975970|4.897407|3.703262|2.309302|2.276948|2.377666|2.609371|3.397727|0.070440|2.250077|2.984560|0.056250|2.884145|0.095624|2.625672|2.245622|2.055051|2.122493|2.434002|2.769957|62.244170|0.060004|0.059328|0.057175|0.107087|0.112370|0.190387|0.168777|0.500000| |2.348363|4.981116|2.844802|4.417669|3.520924|0.101114|4.361794|6.398358|55.998954|17.601146|4.379605|2.777463|4.744538|3.351428|2.128070|2.069106|2.092947|2.247139|2.878876|0.059019|1.932671|2.612597|0.049849|2.499149|0.080037|2.298195|2.029492|1.870895|1.906376|2.123931|2.365551|56.859518|0.062942|0.064415|0.059802|0.117627|0.108052|0.159062|0.199782|0.299041|0.500000| |2.116479|4.373954|2.536811|4.063158|3.035792|0.083144|3.802850|5.096157|57.230564|17.610342|3.917524|2.472883|4.127450|3.083579|1.958332|1.908171|1.977062|2.156868|2.838550|0.059407|1.895752|2.507348|0.047682|2.379467|0.076121|2.255328|1.983781|1.862651|1.943490|2.197583|2.404359|58.725271|0.058120|0.057608|0.054019|0.101712|0.102115|0.132918|0.136407|0.300799|0.300903|0.500000| |3.847498|8.642462|7.161892|13.060668|9.304242|0.181526|7.087478|5.503337|28.566134|3.200331|25.961046|9.522376|11.114594|10.430099|4.906744|3.860847|3.888353|4.750552|5.209406|0.105338|3.107792|4.240796|0.075572|7.576421|0.230676|7.283238|5.877806|4.601675|4.248407|4.696577|6.102644|105.199927|0.105828|0.090524|0.103288|0.146534|0.216331|0.169669|0.126497|0.091669|0.083263|0.077660|0.500000| |2.592852|5.037067|3.401921|6.677933|3.489503|0.092987|2.839336|2.634931|15.491591|1.996760|6.065654|5.989724|9.553002|12.400898|17.574238|8.892419|7.032547|6.519749|6.333656|0.111196|4.209512|6.719811|0.120428|6.718923|0.138666|5.624291|6.099556|4.364858|3.471940|3.366148|4.004216|90.292272|0.069434|0.063860|0.077197|0.070156|0.078929|0.080361|0.069444|0.058426|0.053919|0.050450|0.123709|0.500000| |2.914954|5.808939|3.888889|7.250700|4.059787|0.114541|3.120229|2.900957|16.397634|2.127840|6.853644|7.830775|15.288107|12.615196|17.724113|8.817729|5.679053|5.080757|5.085429|0.090861|3.459489|5.583704|0.104419|5.600722|0.130600|4.389186|4.416054|3.394934|2.850354|2.836232|3.361775|76.924199|0.075217|0.072034|0.087852|0.077387|0.082963|0.087902|0.078667|0.061973|0.058523|0.053046|0.126645|0.302062|0.500000| |2.101200|4.092305|2.622001|4.822697|2.808209|0.078907|2.379742|2.342473|13.972656|1.889572|4.617961|4.344064|7.637805|7.604876|8.807943|17.561465|8.901736|5.756214|6.085677|0.101540|4.723268|9.149503|0.185173|4.738201|0.111956|3.738972|3.628941|2.922122|2.547375|2.576442|3.025800|70.289019|0.055582|0.053546|0.061659|0.059554|0.064582|0.072168|0.063528|0.056128|0.051627|0.047862|0.089785|0.219903|0.206381|0.500000| 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