Version2.4 2021-06-06T19:58:42Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)c2cc(c3ccccc3n2)c4nnc5n4N=C([C@H](S5)CC(=O)[O-])c6ccccc6 C13182278 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)c2cc(c3ccccc3n2)c4nnc5n4N=C([C@H](S5)CC(=O)[O-])c6ccccc6 C01[X(C28H20N5O2S1)] 162 C1 584 [O-]C(=O)C[C@H]1Sc2nnc(n2N=C1c1ccccc1)c1cc(nc2c1cccc2)c1ccc(cc1)C [O-]C(=O)C[C@H]1Sc2nnc(n2N=C1c1ccccc1)c1cc(nc2c1cccc2)c1ccc(cc1)C Cc1ccc(cc1)c2cc(c3ccccc3n2)c4nnc5S[C@H](CC([O-])=O)C(=Nn45)c6ccccc6 InChIKey=RNSMHIQKIQELHK-XMMPIXPASA-M InChI=1S/C28H21N5O2S/c1-17-11-13-18(14-12-17)23-15-21(20-9-5-6-10-22(20)29-23)27-30-31-28-33(27)32-26(19-7-3-2-4-8-19)24(36-28)16-25(34)35/h2-15,24H,16H2,1H3,(H,34,35)/p-1/t24-/m1/s1 InChI=1/C28H21N5O2S/c1-17-11-13-18(14-12-17)23-15-21(20-9-5-6-10-22(20)29-23)27-30-31-28-33(27)32-26(19-7-3-2-4-8-19)24(36-28)16-25(34)35/h2-15,24H,16H2,1H3,(H,34,35)/p-1/t24-/m1/s1/fC28H20N5O2S/q-1 Cc1ccc(cc1)c2cc(c3ccccc3n2)c4nnc5n4N=C([C@H](S5)CC(=O)[O-])c6ccccc6 C01[X(C28H20N5O2S1)] 162 C01 584 [O-]C(=O)C[C@H]1Sc2nnc(n2N=C1c1ccccc1)c1cc(nc2c1cccc2)c1ccc(cc1)C O=[C]([O])C[C@H]1S[C]2[N][N][C](N2N=C1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][C]([N][C]2[C]1[CH]=[CH][CH]=[CH]2)[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)[C]2[CH][C]([C]3[N][N][C]4S[C@H](CC([O])=O)C(=NN34)[C]5[CH][CH][CH][CH][CH]5)[C]6C=CC=C[C]6[N]2 InChIKey=NOSSRMONBOZABR-XMMPIXPASA-N InChI=1S/C28H20N5O2S/c1-17-11-13-18(14-12-17)23-15-21(20-9-5-6-10-22(20)29-23)27-30-31-28-33(27)32-26(19-7-3-2-4-8-19)24(36-28)16-25(34)35/h2-15,24H,16H2,1H3/t24-/m1/s1 InChI=1/C28H20N5O2S/c1-17-11-13-18(14-12-17)23-15-21(20-9-5-6-10-22(20)29-23)27-30-31-28-33(27)32-26(19-7-3-2-4-8-19)24(36-28)16-25(34)35/h2-15,24H,16H2,1H3/t24-/m1/s1 3762.9149204881 -1891.4678744 1-A 19091.9622 128 456 584 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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 15726.3073 22506.9854 31324.4306 0.99998 -0.00369 -0.00424 0.00372 0.99998 0.00585 0.00422 -0.00587 0.99997 1 0.00551 0.00385 0.00277 0.11476 0.08019 0.05761 17.39 22.87 32.02 40.62 53.16 59.84 73.06 84.47 99.71 107.70 125.71 127.93 165.95 187.09 235.43 244.99 284.95 315.07 326.19 332.00 353.73 390.27 394.95 431.84 473.39 487.80 538.45 546.53 563.16 593.88 606.45 658.29 662.18 671.87 718.86 742.38 771.59 788.20 797.48 825.87 831.06 857.99 868.53 878.14 923.83 972.15 973.24 977.02 1011.03 1021.45 1057.76 1093.56 1098.91 1111.23 1122.33 1137.22 1158.81 1185.04 1198.47 1228.84 1239.26 1246.56 1260.97 1266.08 1310.99 1342.67 1360.33 1370.22 1374.25 1400.55 1412.92 1429.23 1468.81 1515.15 1528.90 1554.27 1561.91 1565.91 1568.17 1577.81 1585.79 1592.30 1599.13 1608.15 1610.09 1617.35 1626.09 1643.07 1653.19 1677.24 1686.59 1709.10 1720.73 1728.96 1733.57 1762.40 1788.01 1814.93 1875.74 1877.46 1885.54 1893.46 1896.06 1911.59 1912.75 1924.13 1938.98 1986.84 2002.74 2012.61 2071.04 2073.36 2102.99 2127.94 2141.28 2156.51 2157.93 2176.32 2208.27 2223.47 2251.33 2256.24 2293.11 2317.61 2318.79 2347.21 2349.49 2359.88 2411.81 2417.34 2424.68 2443.56 2493.39 2529.51 2560.02 2570.92 2604.18 2616.93 2623.36 2630.94 2703.86 2759.04 4602.07 4606.45 4674.26 4716.24 4726.25 4802.14 4811.68 4815.29 4825.12 4832.77 4833.07 4844.46 4853.42 4865.32 4877.02 4882.84 4905.18 4907.43 4948.69 4956.40 0.458076 0.485383 0.486327 0.394855 -1891.009798 -1890.982492 -1890.981548 -1891.073020 3.067986D-04 MUNgauss RevisionA2.1 retrievium 06-Jun-2021 DUDE Cc1ccc(cc1)c2cc(c3ccccc3n2)c4nnc5n4N=C([C@H](S5)CC(=O)[O-])c6ccccc6 C13182278 RHF 6-31G(d) (6D,10F) C1 490.133772 |X|Y|Z| 101.234820 82.471948 45.184351 72.256137 31 6 7 16 25 5 1 |36.858105| |12.610982|36.858105| |7.547999|13.671821|36.858105| |5.015068|7.886503|13.813535|36.858105| |4.402688|6.763843|7.895884|13.656236|36.858105| |5.005829|7.891322|6.917064|7.985515|13.722128|36.858105| |7.540062|13.752619|8.002444|6.910640|7.888256|13.733087|36.858105| |3.274103|4.421985|5.049796|7.624644|12.770109|7.555228|5.020091|36.858105| |2.855293|3.669079|3.874616|5.067532|7.523383|6.346758|4.355107|13.392643|36.858105| |2.378813|2.923190|3.104163|3.899028|5.043352|4.384453|3.327649|7.894285|14.011550|36.858105| |2.220512|2.694890|2.958766|3.746660|4.478938|3.708412|2.936433|6.898116|7.937746|13.302610|36.858105| |1.906650|2.245955|2.439499|2.957396|3.360757|2.909727|2.410273|4.559649|5.103193|7.538725|13.408480|36.858105| |1.791681|2.083895|2.291740|2.745726|2.983569|2.568936|2.184343|3.853386|3.958832|5.076688|7.889395|14.010068|36.858105| |1.896147|2.214585|2.495958|3.027233|3.178169|2.656741|2.274536|4.057521|3.827846|4.502597|6.800298|7.905818|13.470251|36.858105| |2.187142|2.616767|3.029853|3.840706|4.013371|3.185968|2.674321|5.350148|4.612018|5.114862|7.803724|6.832441|7.929721|14.034389|36.858105| |2.427843|2.995010|3.440330|4.573613|5.229177|3.985842|3.165221|8.329778|7.024673|7.886359|13.533841|7.828134|6.830846|7.900982|13.424625|36.858105| |2.929550|3.790555|4.545060|6.742208|7.989933|5.251182|3.990330|14.702295|8.013082|6.816143|7.840173|5.150882|4.600632|5.268811|8.046618|14.075719|53.358707| |2.113051|2.516263|2.587831|3.077627|3.822673|3.614778|2.878989|5.056229|7.767261|12.884244|7.485063|6.298656|4.346091|3.653007|3.822335|5.019145|6.068785|36.858105| |1.883091|2.197111|2.248844|2.616967|3.140710|3.011658|2.481587|3.967859|5.337757|7.734175|6.149092|6.205406|4.368933|3.518492|3.495674|4.277144|5.039155|14.814027|53.358707| |1.753867|2.011323|2.026296|2.299803|2.714642|2.683840|2.271553|3.244437|4.210657|5.306831|4.342712|4.427590|3.424386|2.845645|2.814503|3.314515|4.075084|8.853037|19.035103|53.358707| 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|1.963281|2.214317|2.139276|2.329163|2.733942|2.900177|2.551976|2.946120|3.693960|3.706569|2.950626|2.715941|2.281850|2.079748|2.169169|2.549969|3.471539|4.637479|5.615878|6.656952|7.175457|9.357798|10.497178|12.565675|36.858105| |1.854590|2.057474|1.983377|2.127797|2.441727|2.586698|2.335632|2.580953|3.113530|3.106398|2.566436|2.396287|2.056371|1.889129|1.960703|2.262781|3.089063|3.722681|4.624078|5.407690|5.344149|6.897669|7.879992|8.921766|17.690843|0.500000| |1.718049|1.930595|1.901690|2.091139|2.423531|2.487181|2.181966|2.702433|3.374774|3.680196|3.025528|2.936001|2.446324|2.159680|2.186947|2.529598|3.305172|4.988620|6.744572|9.456721|10.948846|9.653155|8.334042|6.930907|10.408181|0.227188|388.023441| |2.074211|2.330451|2.194865|2.356280|2.798536|3.102421|2.754541|2.929960|3.628540|3.490006|2.775803|2.517349|2.134759|1.973646|2.080109|2.447590|3.401746|4.190064|5.177267|5.924112|5.694608|7.589972|7.870147|7.497835|12.337895|0.250015|47.667102|36.858105| |1.928188|2.105255|1.961425|2.053996|2.367322|2.636530|2.445403|2.408695|2.832601|2.716468|2.261620|2.086784|1.816732|1.698638|1.780734|2.045737|2.856101|3.119426|3.984192|4.507528|4.013653|5.239601|5.501977|5.096649|7.338809|0.211549|35.334078|12.165357|36.858105| |1.822812|1.971815|1.851868|1.930960|2.187696|2.395168|2.246087|2.223152|2.577559|2.492054|2.109516|1.965665|1.725997|1.615743|1.685603|1.917795|2.667367|2.837805|3.621398|4.096253|3.650571|4.769010|5.175689|4.948176|6.937185|0.246007|33.806436|7.999591|15.375530|73.516695| |1.917887|2.073675|1.910594|1.980878|2.275416|2.569414|2.418219|2.286363|2.642722|2.516869|2.120995|1.958219|1.719216|1.617936|1.698369|1.939413|2.721623|2.834390|3.680818|4.091648|3.472823|4.544753|4.627609|4.001683|5.187856|0.142761|28.538040|8.125737|15.590314|15.164569|73.516695| |2.283847|2.597770|2.531855|2.747201|3.164724|3.301943|2.940919|3.287257|3.933783|3.664273|2.976568|2.643840|2.265624|2.134237|2.284788|2.697745|3.813069|3.984959|4.489268|4.672652|4.412117|7.166845|11.052843|12.758421|7.348812|0.198158|33.553799|5.537669|4.504056|8.376387|6.410580|36.858105| |2.384127|2.732430|2.736710|2.997394|3.366160|3.364367|3.002469|3.489186|4.006162|3.694526|3.094182|2.724070|2.362176|2.258060|2.440902|2.872765|4.096805|3.770372|4.201234|4.194108|3.767409|6.275521|9.355337|7.615323|4.939244|0.132619|26.782221|4.018715|3.397555|6.251174|5.113958|13.639235|36.858105| |2.394579|2.670760|2.665293|2.822199|3.032057|3.044072|2.845783|3.012855|3.263351|2.991081|2.613112|2.332292|2.080598|2.025438|2.188989|2.507706|3.619523|2.979561|3.440243|3.429828|2.966692|4.708348|6.260123|5.048468|3.814978|0.107314|21.509125|3.296531|2.972810|5.582253|4.579073|7.901792|13.806884|36.858105| |2.304720|2.496273|2.423149|2.492520|2.663234|2.763600|2.666522|2.591853|2.793165|2.564755|2.250496|2.032984|1.828251|1.780376|1.911138|2.163873|3.124258|2.597721|3.075424|3.122344|2.688152|4.110178|5.230063|4.453505|3.667015|0.107914|20.262484|3.275081|3.120405|6.047533|4.801873|6.841242|7.942890|13.714068|36.858105| |2.215846|2.394434|2.279585|2.344835|2.561408|2.729817|2.624777|2.506458|2.768150|2.553888|2.203727|1.998518|1.782152|1.717823|1.833629|2.086269|2.993634|2.663100|3.180606|3.301848|2.891606|4.328696|5.475221|5.037450|4.380682|0.135150|22.725832|3.947104|3.902291|7.883909|5.814338|7.915682|6.887854|7.948601|13.788658|36.858105| |2.204494|2.435026|2.320463|2.439124|2.749901|2.949798|2.742328|2.758521|3.177252|2.950283|2.469021|2.228520|1.949286|1.852265|1.973108|2.281313|3.244417|3.183570|3.754354|3.970036|3.621604|5.454570|7.205463|7.589364|6.425730|0.201978|29.316685|5.430314|5.069185|10.253993|7.062933|13.685322|7.918330|6.858358|7.917047|13.715196|36.858105| |17.544082|8.834561|6.856646|4.637936|3.943133|4.248306|5.771774|3.026490|2.613916|2.218243|2.111532|1.829597|1.740664|1.859969|2.143100|2.334001|3.807298|1.966684|2.411793|2.239407|1.719017|2.629630|2.799987|1.970569|1.787407|0.046967|11.309275|1.879649|1.752089|2.949624|3.108580|2.041511|2.132011|2.137292|2.052598|1.973094|1.966499|0.500000| |17.576551|8.837124|5.574636|4.171391|3.941176|4.734605|7.214461|3.021243|2.720534|2.280202|2.104989|1.819733|1.701571|1.780772|2.030546|2.259453|3.645625|2.060935|2.516723|2.365446|1.838531|2.811121|3.021508|2.165103|1.977369|0.052006|12.229134|2.125475|1.999296|3.340365|3.577571|2.257499|2.307985|2.310712|2.264814|2.218837|2.213554|0.301542|0.500000| |17.530024|8.843244|6.550930|4.547303|3.956442|4.344358|5.995332|3.034347|2.683438|2.260072|2.113619|1.828722|1.722539|1.818415|2.082628|2.297524|3.724775|2.024157|2.452156|2.299957|1.796080|2.767384|3.028074|2.161406|1.933467|0.051205|11.976928|2.018954|1.891277|3.217700|3.317717|2.309436|2.445019|2.515163|2.435585|2.304312|2.246560|0.302165|0.301944|0.500000| |7.007560|8.901007|17.685601|8.965289|5.632739|4.972402|5.669843|4.120865|3.259439|2.720544|2.658634|2.244644|2.149420|2.365229|2.840259|3.101694|5.368740|2.301014|2.761251|2.503658|1.919518|3.012713|3.238822|2.202393|1.929173|0.050181|12.331116|1.963230|1.776881|3.009948|3.079299|2.279953|2.481612|2.462974|2.252952|2.100911|2.109524|0.199007|0.140776|0.182178|0.500000| |4.092734|5.626060|8.937441|17.757674|8.937383|5.675483|4.974700|7.109872|4.717664|3.846428|3.917369|3.113166|2.961503|3.377540|4.425747|5.071521|10.309861|3.000244|3.502577|3.054074|2.319318|3.756925|3.990533|2.573236|2.193681|0.055890|14.296099|2.180262|1.904596|3.208769|3.251587|2.576851|2.851472|2.692594|2.353972|2.193926|2.274456|0.109649|0.096035|0.106757|0.216314|0.500000| |4.099617|5.648733|4.977040|5.653615|8.884470|17.737404|8.982262|6.928209|7.003920|4.772685|3.814347|3.000464|2.591282|2.610033|3.061306|3.873235|6.531179|4.072808|4.579550|4.099525|3.252977|5.435619|5.759874|3.796825|3.295703|0.079961|19.790207|3.647357|3.012756|4.746245|5.241108|3.563677|3.472246|3.052601|2.798777|2.846189|3.173648|0.098515|0.113246|0.101084|0.107889|0.124271|0.500000| |6.972303|8.920130|5.665667|4.970785|5.636155|8.949890|17.705801|4.098016|3.804524|3.005019|2.632746|2.206445|1.998728|2.054280|2.364434|2.762212|4.541971|2.698982|3.213787|2.997548|2.362622|3.706750|4.004549|2.840037|2.561877|0.065562|15.393325|2.842481|2.574932|4.169550|4.604081|2.885101|2.863145|2.731567|2.634235|2.652628|2.769005|0.147919|0.220336|0.156433|0.124252|0.107880|0.218541|0.500000| |2.968918|3.798063|3.801135|4.690931|6.961327|7.022794|4.751963|8.809674|17.813972|9.036925|5.638303|4.119946|3.291755|3.158338|3.664944|5.039780|7.792616|7.197038|6.834131|5.790076|4.787940|9.424523|10.016321|5.511412|4.331925|0.099135|26.306565|4.389980|3.307813|5.256812|5.440484|4.622530|4.489194|3.573318|3.093298|3.135429|3.697547|0.074011|0.079991|0.077650|0.088025|0.116078|0.244156|0.118621|0.500000| |1.790440|2.086145|2.223632|2.637941|3.013058|2.701051|2.258824|3.934728|4.635641|6.884138|8.840944|17.797583|9.014326|5.629682|4.937233|5.603080|5.668877|7.065065|10.803817|7.435532|4.574249|6.742609|5.436363|3.213792|2.915541|0.071053|23.465659|2.661462|2.191167|3.669541|3.634447|2.709283|2.732623|2.317063|2.033865|2.023393|2.282865|0.047547|0.047901|0.047855|0.056863|0.075683|0.078835|0.058299|0.109448|0.500000| |1.627170|1.864801|2.030002|2.378328|2.556101|2.251646|1.948246|3.173959|3.293742|4.111731|5.618728|9.022334|17.714561|8.824874|5.654434|4.929906|4.971289|3.787397|5.414287|4.420191|2.891317|4.177933|3.723622|2.332046|2.138478|0.054035|16.616660|1.993804|1.715921|2.913780|2.890621|2.090908|2.165171|1.922813|1.705095|1.667818|1.818463|0.044034|0.043143|0.043627|0.053340|0.070697|0.063352|0.050061|0.078781|0.217307|0.500000| |1.769867|2.035393|2.292128|2.715625|2.776591|2.356962|2.063088|3.376583|3.162677|3.589736|4.913324|5.643676|8.822919|17.705298|9.010005|5.618812|5.787247|3.039229|4.050100|3.383976|2.322981|3.466453|3.254508|2.063930|1.865788|0.047577|13.787254|1.776377|1.550383|2.634751|2.636123|1.917174|2.028813|1.847946|1.638369|1.577964|1.685515|0.048638|0.046171|0.047305|0.061323|0.084440|0.063972|0.052076|0.074697|0.124147|0.213584|0.500000| |2.272853|2.710521|3.217898|4.066681|4.000731|3.141478|2.696462|4.959040|4.045388|4.183363|5.607155|4.932815|5.616362|8.941094|17.736120|8.906175|10.178666|3.226761|4.023995|3.338804|2.372730|3.699647|3.592287|2.255914|1.989864|0.050420|14.066200|1.926070|1.670524|2.818808|2.848125|2.129203|2.287982|2.091560|1.837596|1.752676|1.862265|0.062659|0.057990|0.060033|0.085445|0.135945|0.081786|0.065721|0.092065|0.107290|0.123739|0.214453|0.500000| |2.350886|2.675440|2.480000|2.657817|3.220098|3.695831|3.251146|3.294741|4.095799|3.726940|2.911504|2.565955|2.175351|2.039430|2.187087|2.608442|3.717101|4.258474|5.040562|5.413687|5.034561|7.483966|8.275940|7.545172|8.774479|0.189461|37.026894|17.511482|8.890243|11.420275|12.626505|5.948491|4.350945|3.558114|3.515697|4.205785|5.746490|0.058415|0.067191|0.063280|0.060775|0.067120|0.124294|0.094063|0.145045|0.073859|0.055783|0.050801|0.056555|0.500000| |1.998911|2.250991|2.129656|2.300764|2.746720|3.028290|2.662579|2.924169|3.650571|3.601410|2.862989|2.619064|2.207856|2.023496|2.119219|2.492632|3.422661|4.452707|5.750561|6.768167|6.256037|7.745511|7.114088|5.953655|8.708619|0.181681|48.246256|17.608049|8.759625|10.677824|13.333354|4.396230|3.428790|2.849223|2.789166|3.234678|4.179913|0.050771|0.056939|0.053503|0.052934|0.059364|0.099940|0.076137|0.120347|0.077735|0.057416|0.050500|0.054210|0.304573|0.500000| |2.380010|2.777915|2.862601|3.239574|3.659109|3.494881|3.029240|3.966275|4.605616|4.324005|3.618417|3.143645|2.693036|2.564484|2.785380|3.326691|4.687087|4.295794|4.645012|4.500538|3.996114|6.964648|10.535347|7.083814|4.567902|0.117638|26.670767|3.719868|3.071792|5.519026|4.706839|8.914280|17.760325|8.938027|5.649313|4.963075|5.644563|0.059620|0.063211|0.067272|0.071992|0.087201|0.099132|0.078415|0.137698|0.086816|0.067795|0.063276|0.071678|0.110997|0.091489|0.500000| |2.397985|2.665303|2.722394|2.879684|2.999177|2.927012|2.758934|2.970052|3.111308|2.863981|2.573803|2.304379|2.086091|2.056034|2.228444|2.519434|3.645268|2.780246|3.230354|3.171192|2.678465|4.238058|5.417758|4.114365|3.205923|0.089199|18.996031|2.818011|2.553820|4.743302|4.015382|5.630208|8.945668|17.707035|8.891470|5.647751|4.943611|0.059876|0.063319|0.070733|0.070959|0.077651|0.079551|0.072447|0.091710|0.062852|0.053527|0.052385|0.059657|0.084027|0.069421|0.215705|0.500000| 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