Version2.0 2020-02-03T22:12:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)cccc2NC(=O)CS[C@H]3N=C4c5ccccc5N=C4C(=O)N3c6ccccc6F C39725621 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)cccc2NC(=O)CS[C@H]3N=C4c5ccccc5N=C4C(=O)N3c6ccccc6F C01[X(C28H19F1N4O2S1)] 159 C1 582 O=C(Nc1cccc2c1cccc2)CS[C@H]1N=C2C(=Nc3c2cccc3)C(=O)N1c1ccccc1F O=C(Nc1cccc2c1cccc2)CS[C@H]1N=C2C(=Nc3c2cccc3)C(=O)N1c1ccccc1F Fc1ccccc1N2[C@@H](SCC(=O)Nc3cccc4ccccc34)N=C5c6ccccc6N=C5C2=O InChIKey=ZZHXPZWATKCSAG-NDEPHWFRSA-N InChI=1S/C28H19FN4O2S/c29-20-12-4-6-15-23(20)33-27(35)26-25(19-11-3-5-13-22(19)31-26)32-28(33)36-16-24(34)30-21-14-7-9-17-8-1-2-10-18(17)21/h1-15,28H,16H2,(H,30,34)/t28-/m0/s1 InChI=1/C28H19FN4O2S/c29-20-12-4-6-15-23(20)33-27(35)26-25(19-11-3-5-13-22(19)31-26)32-28(33)36-16-24(34)30-21-14-7-9-17-8-1-2-10-18(17)21/h1-15,28H,16H2,(H,30,34)/t28-/m0/s1/f/h30H c1ccc2c(c1)cccc2NC(=O)CS[C@H]3N=C4c5ccccc5N=C4C(=O)N3c6ccccc6F C01[X(C28H19F1N4O2S1)] 159 C01 582 O=C(Nc1cccc2c1cccc2)CS[C@H]1N=C2C(=Nc3c2cccc3)C(=O)N1c1ccccc1F O=C(NC1=CC=C[C@H]2[C@@H]1C=CC=C2)CS[C@H]1N=C2C(=Nc3c2cccc3)C(=O)N1c1ccccc1F Fc1ccccc1N2[C@@H](SCC(=O)NC3=CC=C[C@@H]4C=CC=C[C@H]34)N=C5c6ccccc6N=C5C2=O InChIKey=UVJRQPCKWBMVFJ-RAALOAAWSA-N InChI=1S/C28H21FN4O2S/c29-20-12-4-6-15-23(20)33-27(35)26-25(19-11-3-5-13-22(19)31-26)32-28(33)36-16-24(34)30-21-14-7-9-17-8-1-2-10-18(17)21/h1-15,17-18,28H,16H2,(H,30,34)/t17-,18-,28-/m0/s1 InChI=1/C28H21FN4O2S/c29-20-12-4-6-15-23(20)33-27(35)26-25(19-11-3-5-13-22(19)31-26)32-28(33)36-16-24(34)30-21-14-7-9-17-8-1-2-10-18(17)21/h1-15,17-18,28H,16H2,(H,30,34)/t17-,18-,28-/m0/s1/f/h30H 3737.1488021136 -1935.8509955 1-A 21606.9714 128 454 582 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.95431 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0.7334 0.6231 0.7013 0.8285 0.7224 0.8183 0.5916 0.7646 0.4407 0.4289 0.3663 0.8335 0.1023 0.8287 0.3886 0.8368 0.8112 0.8444 0.8453 0.8422 0.8442 0.7105 0.2414 0.7260 0.2049 0.4304 0.2667 0.3668 0.2239 0.3445 0.2700 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 55 6 6 6 6 6 6 6 6 6 6 7 6 8 6 16 6 1 7 6 6 6 6 6 6 6 7 6 6 8 7 6 6 6 6 6 6 9 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 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 14050.5726 27882.8422 38165.7647 0.99999 0.00396 -0.00173 -0.00395 0.99997 0.00625 0.00175 -0.00624 0.99998 1 0.00616 0.00311 0.00227 0.12845 0.06473 0.04729 8.32 16.97 30.07 35.87 49.88 54.86 61.85 80.95 109.16 125.88 130.73 157.59 170.49 210.67 239.71 272.97 274.62 297.62 317.27 342.96 395.16 439.63 446.59 448.16 474.71 515.23 535.54 564.36 609.56 631.72 665.95 684.80 689.35 735.02 743.07 749.94 768.57 787.84 813.14 816.99 837.44 870.90 883.63 890.00 897.81 910.91 923.15 943.66 978.82 1000.14 1029.48 1056.34 1079.21 1119.21 1131.58 1164.15 1184.82 1187.80 1201.00 1220.30 1230.42 1237.49 1243.30 1254.91 1275.25 1277.96 1293.00 1302.29 1327.76 1384.90 1401.27 1401.83 1408.83 1445.57 1465.59 1476.42 1500.68 1525.20 1549.01 1558.02 1563.03 1566.11 1587.58 1597.28 1605.28 1615.02 1621.41 1629.74 1643.73 1663.05 1688.74 1722.74 1730.16 1744.27 1756.09 1756.32 1777.24 1833.40 1854.12 1862.26 1867.48 1874.17 1886.82 1890.53 1897.93 1915.24 1978.45 1983.63 2007.38 2010.21 2019.58 2024.03 2046.08 2080.91 2106.19 2123.78 2139.57 2146.11 2225.84 2266.34 2303.30 2328.73 2333.75 2340.13 2345.20 2360.10 2411.07 2423.51 2463.94 2572.01 2580.48 2583.30 2604.35 2615.03 2615.46 2651.94 2696.91 2836.59 2848.20 2870.57 4650.10 4723.47 4760.59 4829.78 4837.48 4845.64 4847.34 4855.54 4867.36 4868.68 4870.09 4877.93 4883.92 4887.05 4896.98 4897.63 4904.80 4928.93 5575.75 0.445690 0.472734 0.473678 0.381660 -1935.405306 -1935.378262 -1935.377317 -1935.469336 3.086332D-04 MUNgauss RevisionA2.0 retrievium 03-Feb-2020 DUDE c1ccc2c(c1)cccc2NC(=O)CS[C@H]3N=C4c5ccccc5N=C4C(=O)N3c6ccccc6F C39725621 RHF 6-31G(d) (6D,10F) C1 494.121276 |X|Y|Z| 81.659652 117.368266 34.108351 68.887376 33 6 7 16 28 4 1 |36.858105| |13.473682|36.858105| |7.913708|14.017607|36.858105| |6.781749|7.868725|13.397293|36.858105| |7.876207|6.816833|7.829339|13.502344|36.858105| |14.032235|7.942447|6.855464|7.804293|13.416082|36.858105| |5.127206|4.521478|5.101438|7.788310|13.425247|7.701137|36.858105| 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|1.764280|1.936115|2.231030|2.323666|2.041996|1.802219|2.030466|2.277143|2.698113|2.738626|4.437080|3.762332|6.329887|4.462764|36.832450|5.521580|0.143425|5.434484|3.711525|2.910232|2.459995|2.138336|2.111452|2.376508|2.840179|4.629269|4.176633|5.998393|10.682041|10.524624|13.751025|36.858105| |1.602332|1.730384|1.965002|2.064774|1.856134|1.648570|1.874819|2.105040|2.433057|2.405034|3.739984|3.105354|5.424284|3.455150|28.457501|4.110931|0.113838|4.314959|2.959375|2.422739|2.104953|1.862026|1.841306|2.043637|2.375337|3.769730|3.248509|4.295931|7.955804|6.960703|7.924482|13.773591|36.858105| |1.452262|1.562892|1.752503|1.822643|1.653166|1.486314|1.666332|1.848800|2.100630|2.083668|3.201085|2.649247|4.682236|2.955105|25.055874|3.794004|0.111374|4.065072|2.770263|2.293849|2.016721|1.788239|1.760314|1.936331|2.233657|3.487447|2.978162|3.811921|6.966315|6.165335|6.855800|7.945347|13.740381|36.858105| |1.427115|1.546699|1.729023|1.771981|1.598225|1.446796|1.592716|1.748854|1.987862|2.005904|3.113674|2.595045|4.549873|2.988528|26.188159|4.319023|0.133888|4.583200|3.085033|2.518134|2.203670|1.933046|1.889378|2.076806|2.421155|3.767173|3.270772|4.181366|7.370923|6.993213|7.880574|6.863121|7.926869|13.767565|36.858105| |1.539700|1.690270|1.904527|1.930610|1.714818|1.549291|1.687492|1.847090|2.128955|2.191573|3.489750|2.948982|5.054276|3.578289|32.305909|6.058696|0.191007|5.995638|3.967545|3.078450|2.619376|2.246325|2.184127|2.429267|2.919878|4.629351|4.229421|5.719926|9.427227|10.686987|13.783358|8.018670|6.944854|8.025069|13.829940|36.858105| |1.487132|1.638496|1.830287|1.827645|1.624519|1.482680|1.584696|1.713631|1.959431|2.040899|3.240388|2.719142|4.646200|3.330356|29.917449|6.129594|0.210580|6.555111|4.311163|3.353927|2.865552|2.431047|2.337292|2.579046|3.114945|4.811949|4.388490|5.423425|8.523621|9.522991|8.164276|5.311318|4.676650|5.311482|8.164421|14.319048|97.533100| |17.720157|8.823343|5.647361|4.904761|5.608492|9.002913|4.152718|3.294164|3.127197|3.585437|4.222601|2.598555|4.307285|2.328266|13.770555|1.763895|0.045012|2.486008|1.868601|1.903939|1.890548|1.876097|1.873795|1.885318|1.901592|2.532922|1.844787|1.750586|2.993594|2.332420|1.581580|1.612572|1.474360|1.346434|1.326687|1.426149|3.115240|0.500000| |8.828402|17.717623|9.018840|5.609514|4.922954|5.659859|3.602388|3.131357|3.282409|4.125666|5.316137|3.194017|5.031529|2.956014|16.664288|2.158417|0.053989|3.132251|2.401720|2.503758|2.491584|2.478722|2.474902|2.482823|2.499917|3.254730|2.345128|2.150038|3.610445|2.825274|1.856608|1.859381|1.659831|1.510403|1.506865|1.653029|3.639926|0.213583|0.500000| |5.642088|9.062662|17.744169|8.792588|5.588981|4.945762|4.136415|3.913144|4.644577|6.921572|10.121254|5.311825|7.591229|4.699697|23.506554|2.902004|0.070185|4.177446|3.164505|3.147172|2.999548|2.806005|2.745241|2.852332|3.060966|4.087264|3.063237|2.814405|4.602685|3.744838|2.399374|2.409995|2.086395|1.858945|1.851093|2.068613|4.496889|0.124449|0.218859|0.500000| |9.002601|5.634951|4.942262|5.590955|8.851057|17.708792|7.100562|4.723786|3.946676|4.150251|4.446866|2.730820|4.682382|2.332993|13.985868|1.740619|0.044689|2.383805|1.756298|1.735070|1.697358|1.647202|1.633222|1.666131|1.718564|2.343390|1.743407|1.703912|2.930926|2.310929|1.599892|1.665440|1.540617|1.396166|1.355391|1.439822|3.100462|0.216313|0.124157|0.107392|0.500000| |4.712562|3.944265|4.153531|5.580860|8.836051|7.082119|17.713127|8.995971|5.623652|4.924200|4.905004|3.066505|5.492539|2.499326|15.229234|1.836232|0.047365|2.442824|1.765276|1.694223|1.634007|1.553557|1.529874|1.578789|1.663211|2.312676|1.758261|1.766589|3.046086|2.444469|1.726921|1.837732|1.717561|1.540004|1.471508|1.547231|3.279873|0.111788|0.089891|0.095653|0.216006|0.500000| |3.292424|3.131475|3.596426|4.914583|5.622632|4.154709|9.008318|17.723847|8.862165|5.657608|5.677145|3.737975|7.118662|2.900537|18.052644|2.091622|0.054097|2.690007|1.904008|1.771584|1.681651|1.565722|1.531914|1.599041|1.722327|2.440616|1.901448|1.967264|3.388142|2.790724|2.014499|2.201583|2.072970|1.827054|1.714101|1.787846|3.716838|0.079048|0.074093|0.089304|0.111866|0.215976|0.500000| |3.127835|3.283357|4.130372|5.610730|4.929826|3.605151|5.656001|8.836343|17.781582|9.035159|9.814194|6.735578|13.327653|4.502529|26.581023|2.856684|0.072060|3.558822|2.472853|2.217974|2.055261|1.862182|1.809065|1.916984|2.128418|3.070241|2.467187|2.603109|4.397072|3.787309|2.710793|3.018331|2.731394|2.325539|2.172998|2.314480|4.722694|0.074033|0.078805|0.110215|0.089997|0.124125|0.214753|0.500000| |3.798423|4.750798|7.020050|7.110402|4.727486|3.797679|4.035516|4.331104|5.961758|9.231015|26.075533|9.427105|10.870722|7.729796|32.013111|3.726331|0.086696|5.003622|3.716181|3.368260|2.997379|2.680696|2.638432|2.878165|3.283070|4.737281|3.760087|3.669797|5.955981|4.955559|3.150915|3.266668|2.718254|2.328677|2.281404|2.583136|5.430100|0.088015|0.117532|0.242342|0.087975|0.091597|0.099872|0.152010|0.500000| |2.762504|3.348341|4.229608|4.004894|3.101959|2.692801|2.800754|3.012859|3.816859|4.701170|9.586129|8.933383|11.167053|17.580565|56.187495|6.327790|0.134104|9.308128|6.281003|5.088478|4.363089|3.503053|3.225398|3.479575|4.325286|5.987468|5.311053|4.798071|6.890938|7.030318|3.981836|3.715614|2.964493|2.616412|2.698716|3.232108|7.053306|0.067659|0.090022|0.146882|0.065296|0.067249|0.074409|0.107400|0.205954|0.500000| |2.587443|3.039164|3.811931|3.836558|3.029062|2.586558|2.820688|3.126880|4.052502|4.766476|9.910484|8.893319|10.863266|17.570133|56.178563|6.573752|0.135639|7.799091|5.543561|4.266567|3.490290|2.931410|2.849500|3.224102|4.018881|6.296423|5.788550|6.213535|9.078417|9.025333|5.134290|5.113096|3.789538|3.146999|3.144274|3.797459|7.761814|0.063431|0.080244|0.124696|0.063391|0.067652|0.078155|0.119358|0.222575|0.301347|0.500000| |1.976146|2.303235|2.512374|2.270020|1.957131|1.853937|1.785672|1.826677|2.070591|2.345683|3.749797|2.965186|4.793244|3.615184|25.140925|4.139293|0.106263|8.161723|6.432270|8.909047|17.730268|8.835535|5.609627|4.881861|5.615254|5.786953|4.455498|3.451770|5.134746|4.690082|2.777809|2.410434|2.077091|2.002965|2.195797|2.598435|6.433338|0.051515|0.066937|0.080800|0.046713|0.045310|0.046902|0.057339|0.080459|0.121138|0.093553|0.500000| |1.906149|2.208967|2.299811|2.030408|1.789349|1.748600|1.616518|1.615712|1.784680|2.017943|3.101557|2.321925|3.762821|2.665373|17.737798|2.800091|0.072630|4.817786|4.023909|5.692023|8.903311|17.726445|8.933761|5.617132|4.985278|4.949891|3.393887|2.696375|4.262758|3.478770|2.153491|1.933116|1.705373|1.647069|1.774660|2.034146|4.946500|0.050839|0.066354|0.072572|0.044369|0.041553|0.041517|0.048590|0.067579|0.086059|0.071871|0.213203|0.500000| |1.888221|2.182658|2.241438|1.968294|1.744844|1.720524|1.571461|1.560825|1.714055|1.938099|2.958509|2.148326|3.433639|2.451413|15.834488|2.521451|0.064513|4.123403|3.629208|4.990163|5.628586|8.943584|17.721160|8.914727|5.702523|5.612266|3.466364|2.738471|4.497900|3.342431|2.085318|1.898044|1.677253|1.608792|1.715786|1.953867|4.677505|0.050736|0.066189|0.070209|0.043750|0.040531|0.040102|0.046480|0.066041|0.077042|0.069144|0.123750|0.216675|0.500000| |1.935107|2.242293|2.363457|2.103315|1.843455|1.786928|1.668267|1.676234|1.865400|2.112288|3.292394|2.373121|3.713031|2.783937|17.574419|2.896267|0.072137|4.603807|4.334287|5.615761|4.882742|5.596276|8.814541|17.741651|8.920990|9.325676|4.807381|3.636437|6.132446|4.095747|2.507321|2.277743|1.977207|1.870742|1.988696|2.296150|5.418296|0.051273|0.066548|0.074540|0.045258|0.042725|0.043036|0.050984|0.075409|0.085552|0.082667|0.106346|0.123516|0.212956|0.500000| |1.935701|2.134432|2.496161|2.626172|2.278982|1.986028|2.262499|2.560991|3.099862|3.159876|5.222617|4.390311|7.155301|5.156080|38.291974|5.270637|0.128645|5.378013|3.748640|2.964350|2.495923|2.178436|2.163527|2.448205|2.923853|4.797584|4.283938|6.015399|10.790915|9.672684|8.970632|17.753354|8.909692|5.646462|4.949712|5.692221|9.627952|0.048741|0.056473|0.075015|0.050647|0.056294|0.068174|0.097130|0.107363|0.114769|0.174942|0.067473|0.054561|0.054018|0.065389|0.500000| |1.605435|1.717884|1.947629|2.073643|1.883254|1.666506|1.925848|2.179471|2.500511|2.423303|3.691135|3.007698|5.304383|3.206857|25.265495|3.472063|0.094790|3.781704|2.623939|2.198159|1.930963|1.727922|1.716260|1.896698|2.172524|3.416348|2.872690|3.659962|6.880409|5.646228|5.645595|8.936367|17.736581|8.905726|5.641823|4.990724|8.326905|0.041010|0.045486|0.056777|0.043456|0.049153|0.060244|0.078661|0.074013|0.076426|0.097611|0.052895|0.044197|0.043746|0.051335|0.214914|0.500000| |1.362573|1.453921|1.617618|1.688366|1.549428|1.399181|1.572932|1.742092|1.951559|1.915720|2.888771|2.360036|4.217427|2.565302|21.302243|3.141931|0.092267|3.491016|2.397480|2.032601|1.813182|1.625993|1.603354|1.749839|1.987246|3.059875|2.554613|3.150749|5.803465|4.910626|4.943807|5.649188|8.908811|17.726908|8.945504|5.688342|9.615211|0.035229|0.039009|0.047256|0.036737|0.040673|0.048245|0.059882|0.058151|0.063798|0.075113|0.050139|0.041915|0.041033|0.047212|0.124096|0.214528|0.500000| |1.327720|1.432936|1.587447|1.620217|1.472549|1.343174|1.467848|1.600793|1.798602|1.813226|2.780818|2.296577|4.053823|2.610778|22.627270|3.715718|0.117403|4.131243|2.794725|2.336543|2.078060|1.837312|1.791932|1.950049|2.242993|3.424341|2.911198|3.549397|6.250920|5.702600|5.640384|4.949578|5.621797|8.837603|17.745417|8.982666|16.755286|0.034463|0.038928|0.047041|0.035098|0.037897|0.043714|0.054200|0.056575|0.066775|0.075214|0.057800|0.047200|0.045468|0.051938|0.107517|0.123596|0.213017|0.500000| 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