Version2.1 2021-01-19T14:38:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 03-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(cc(s1)c2nc(on2)C3CC3)S(=O)(=O)N4CCC[C@H](C4)C(=O)Nc5cccnc5 C35555795 RHF 6-31G(d) (6D,7F) Cc1c(cc(s1)c2nc(on2)C3CC3)S(=O)(=O)N4CCC[C@H](C4)C(=O)Nc5cccnc5 C01[X(C21H23N5O4S2)] 159 C1 534 O=C([C@@H]1CCCN(C1)S(=O)(=O)c1cc(sc1C)c1noc(n1)C1CC1)Nc1cccnc1 O=C([C@@H]1CCCN(C1)S(=O)(=O)c1cc(sc1C)c1noc(n1)C1CC1)Nc1cccnc1 Cc1sc(cc1[S](=O)(=O)N2CCC[C@H](C2)C(=O)Nc3cccnc3)c4noc(n4)C5CC5 InChIKey=ZBEFOXWQKZAKKT-OAHLLOKOSA-N InChI=1S/C21H23N5O4S2/c1-13-18(10-17(31-13)19-24-21(30-25-19)14-6-7-14)32(28,29)26-9-3-4-15(12-26)20(27)23-16-5-2-8-22-11-16/h2,5,8,10-11,14-15H,3-4,6-7,9,12H2,1H3,(H,23,27)/t15-/m1/s1 InChI=1/C21H23N5O4S2/c1-13-18(10-17(31-13)19-24-21(30-25-19)14-6-7-14)32(28,29)26-9-3-4-15(12-26)20(27)23-16-5-2-8-22-11-16/h2,5,8,10-11,14-15H,3-4,6-7,9,12H2,1H3,(H,23,27)/t15-/m1/s1/f/h23H Cc1c(cc(s1)c2nc(on2)C3CC3)S(=O)(=O)N4CCC[C@H](C4)C(=O)Nc5cccnc5 C01[X(C21H23N5O4S2)] 159 C01 534 O=C([C@@H]1CCCN(C1)S(=O)(=O)c1cc(sc1C)c1noc(n1)C1CC1)Nc1cccnc1 O=C([C@@H]1CCCN(C1)S(=O)(=O)[C]1[CH]=C(S[C]=1C)[C]1[N]O[C]([N]1)C1CC1)N[C]1[CH][CH][CH][N][CH]1 Cc1sc(cc1[S](=O)(=O)N2CCC[C@H](C2)C(=O)N[C]3[CH][CH][CH][N][CH]3)[C]4[N]O[C]([N]4)C5CC5 InChIKey=ZBEFOXWQKZAKKT-OAHLLOKOSA-N InChI=1S/C21H23N5O4S2/c1-13-18(10-17(31-13)19-24-21(30-25-19)14-6-7-14)32(28,29)26-9-3-4-15(12-26)20(27)23-16-5-2-8-22-11-16/h2,5,8,10-11,14-15H,3-4,6-7,9,12H2,1H3,(H,23,27)/t15-/m1/s1 InChI=1/C21H23N5O4S2/c1-13-18(10-17(31-13)19-24-21(30-25-19)14-6-7-14)32(28,29)26-9-3-4-15(12-26)20(27)23-16-5-2-8-22-11-16/h2,5,8,10-11,14-15H,3-4,6-7,9,12H2,1H3,(H,23,27)/t15-/m1/s1/f/h23H 3536.7277968609 -2175.2151626 1-A 20759.4602 124 410 534 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0.6322 0.3692 0.4773 0.7266 0.5688 0.5144 0.4575 0.4031 0.6924 0.6100 0.1551 0.0361 0.1268 0.5851 0.7486 0.8458 0.7526 0.8286 0.8571 0.1077 0.4665 0.5250 0.7446 0.4269 0.3347 0.8571 0.7069 0.4859 0.3520 0.2530 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 16 6 7 6 8 7 6 6 6 16 8 8 7 6 6 6 6 1 6 6 8 7 6 6 6 6 7 6 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 31.97207 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 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 15721.9235 24161.2926 35985.7883 0.99932 0.03698 0.00105 -0.03699 0.99927 0.00926 -0.00071 -0.00929 0.99996 1 0.00551 0.00358 0.00241 0.11479 0.07470 0.05015 8.43 20.44 26.69 33.44 39.18 63.06 65.14 83.98 93.97 115.19 127.47 147.54 165.68 201.92 228.54 243.15 262.73 277.48 288.73 315.38 336.30 356.31 397.73 415.75 440.13 457.70 466.34 506.62 521.41 537.07 559.67 566.31 602.49 643.87 644.92 666.30 713.53 760.37 771.21 790.33 815.92 839.63 840.12 864.75 933.95 957.65 1001.34 1007.69 1032.78 1053.72 1113.59 1127.74 1141.60 1147.78 1193.26 1227.20 1241.45 1249.80 1286.47 1306.33 1319.75 1320.70 1357.17 1364.14 1412.10 1417.26 1478.02 1483.73 1487.27 1491.23 1492.03 1509.83 1537.76 1541.51 1562.04 1600.67 1627.66 1636.39 1639.85 1648.16 1657.38 1660.67 1667.92 1704.20 1712.38 1721.45 1725.06 1745.22 1768.97 1789.04 1795.92 1798.45 1801.85 1810.37 1832.60 1871.08 1890.94 1893.74 1902.41 1903.72 1942.53 1972.96 2014.30 2050.70 2054.24 2075.67 2089.91 2125.96 2139.84 2140.96 2151.56 2165.36 2173.78 2203.57 2226.77 2234.43 2250.90 2270.05 2285.12 2319.43 2332.86 2345.54 2353.01 2365.67 2371.55 2378.45 2390.39 2390.93 2401.15 2487.66 2501.12 2573.36 2586.44 2600.08 2617.72 2815.63 4595.93 4617.36 4621.52 4633.15 4648.52 4675.69 4677.92 4702.68 4752.00 4753.30 4765.06 4784.90 4794.61 4797.01 4818.88 4853.43 4872.98 4885.01 4904.63 4925.34 4951.11 4985.66 5587.69 0.465410 0.493009 0.493953 0.400289 -2174.749752 -2174.722154 -2174.721210 -2174.814874 3.141506D-04 MUNgauss RevisionA2.0 retrievium 19-Jan-2021 DUDE Cc1c(cc(s1)c2nc(on2)C3CC3)S(=O)(=O)N4CCC[C@H](C4)C(=O)Nc5cccnc5 C35555795 RHF 6-31G(d) (6D,10F) C1 473.119148 |X|Y|Z| 86.635351 109.657220 35.057818 69.316892 28 6 7 8 16 20 5 1 2 |36.858105| |12.669777|36.858105| |7.364060|14.017983|36.858105| |5.007533|8.140412|13.314852|36.858105| |4.811621|7.652287|8.266997|14.135082|36.858105| |6.807008|11.090091|7.520921|7.456208|10.984071|388.023441| |3.564245|4.865730|5.113778|7.550993|13.047619|48.728681|36.858105| |3.239589|4.131344|4.003158|5.085378|7.693721|43.796826|13.923401|53.358707| |2.677507|3.290472|3.303804|4.159443|5.494455|31.152814|9.244042|20.219460|36.858105| |2.564189|3.179957|3.363921|4.417950|5.428865|28.111696|9.138234|11.985869|14.530367|73.516695| |2.991253|3.901232|4.342913|6.366640|7.888820|34.006427|14.863000|11.632149|8.785727|24.550315|53.358707| |2.290849|2.691960|2.655937|3.158378|3.912890|24.552346|5.429139|10.512537|12.984975|14.102796|7.274101|36.858105| |1.991141|2.301061|2.308464|2.712601|3.189239|19.964055|4.182193|6.947597|7.398230|11.446465|6.053909|12.628458|36.858105| |1.991599|2.301193|2.309492|2.715193|3.190089|19.952469|4.183340|6.949238|7.399244|11.445809|6.054154|12.628738|12.831348|36.858105| |5.747810|6.892649|10.825789|6.828043|4.804469|31.867969|3.595232|4.025792|2.588572|4.787344|4.532623|2.164819|1.942870|1.945784|388.023441| |6.062905|6.082481|7.296162|4.989307|3.949287|28.518159|3.068564|3.582884|2.312737|4.199561|3.841674|1.976474|1.769949|1.793577|94.653881|73.516695| |4.085848|4.949663|7.420045|6.509724|4.466130|26.848253|3.554012|3.900684|2.586718|4.955859|4.752111|2.157277|1.963170|1.972130|94.573894|13.682510|73.516695| |5.365011|5.708739|7.117956|5.120428|4.003931|27.992913|3.132554|3.624943|2.352632|4.308555|3.964057|2.003700|1.827918|1.793710|81.787946|13.684247|13.324609|53.358707| |4.385759|4.211048|4.759169|3.713260|3.079321|22.074318|2.528377|3.016205|1.992712|3.635016|3.247218|1.736608|1.601484|1.577069|51.105438|11.933755|9.954499|17.595370|36.858105| |3.915163|3.631804|3.831998|3.130987|2.727897|20.071415|2.294465|2.800665|1.858807|3.355678|2.939308|1.642053|1.526653|1.487412|34.249734|8.094599|7.106252|10.634531|12.498086|36.858105| |3.373902|3.324203|3.573847|3.084512|2.705457|19.305943|2.320448|2.826085|1.894464|3.447439|3.012923|1.674129|1.574625|1.514355|29.989260|6.574958|6.688214|9.005554|7.544284|12.467015|36.858105| |3.779731|3.967578|4.376051|3.822183|3.310886|23.094650|2.791359|3.336111|2.213669|4.044034|3.600398|1.922320|1.799439|1.714545|34.322353|6.904380|7.620018|10.625954|6.512124|7.570531|12.399510|36.858105| |4.317013|4.429494|4.586266|3.916267|3.511347|25.727533|2.920139|3.537814|2.309561|4.139852|3.667140|2.005906|1.860157|1.766925|33.098745|6.842266|6.981222|9.730319|5.780327|6.874189|8.860425|17.530984|0.500000| |4.187242|4.729135|5.895284|5.008356|3.965073|26.093474|3.217457|3.689930|2.432721|4.528344|4.179583|2.065834|1.913551|1.845953|51.449144|8.912718|11.552449|17.677137|7.761715|6.547477|7.564405|12.431504|0.248141|36.858105| 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|1.983112|2.091700|2.123035|2.153207|2.147889|14.915773|2.097203|2.746034|1.946440|3.491060|2.806838|1.814905|1.818516|1.634177|14.370261|3.197347|3.503006|3.131449|2.123108|2.311869|2.756307|3.147454|0.089623|2.692883|3.918550|6.440518|7.146464|7.971975|6.857470|8.035690|14.418375|53.358707| |2.278852|2.408193|2.446763|2.450830|2.421728|16.905500|2.312692|2.986880|2.080821|3.729500|3.058075|1.906289|1.878020|1.698423|16.534362|3.632778|3.979223|3.700356|2.475452|2.733557|3.351779|3.981178|0.115198|3.256632|5.156104|7.925985|10.845719|13.689030|8.004320|7.097213|8.428366|19.734708|36.858105| |17.592816|8.916344|6.578823|4.527696|4.193564|38.172720|3.201408|3.948447|2.450652|4.226144|3.758351|2.115693|1.872573|1.851710|42.125481|10.862132|7.327381|8.779685|5.331329|4.909538|4.058204|4.492872|0.147203|4.801221|3.393478|5.191822|4.346236|2.609170|2.278027|1.982717|1.929979|2.867384|2.454203|0.500000| |17.597067|8.889115|5.544142|4.270125|4.424748|48.317900|3.428102|4.436032|2.675597|4.446301|3.870559|2.325716|2.008912|2.005441|30.982026|8.059855|5.950873|5.735069|3.598980|3.386484|2.999482|3.335034|0.107201|3.526472|2.746999|4.286476|3.670022|2.299337|2.022140|1.802682|1.785080|2.661529|2.231732|0.300794|0.500000| |17.603639|8.932112|6.453926|4.517216|4.233865|39.100195|3.235411|4.009506|2.480479|4.259996|3.779896|2.142433|1.868587|1.894405|40.621677|12.462913|7.260679|6.724234|4.295898|3.700894|3.106179|3.342546|0.101805|3.762177|2.694973|4.309341|3.447296|2.154428|1.937558|1.718420|1.671789|2.445496|2.039403|0.302401|0.300325|0.500000| |4.006384|5.694583|8.614546|17.779373|8.885964|37.676571|6.655539|6.154675|3.971731|8.002932|9.089758|3.042393|2.684150|2.689314|45.041414|8.133522|12.983594|6.514802|3.569860|2.986765|2.999742|3.684521|0.100581|4.944329|3.363833|5.732001|4.152999|2.664542|2.511489|2.192350|2.049450|2.890832|2.396834|0.104505|0.096472|0.104040|0.500000| |2.321804|2.684249|2.576940|2.977991|3.714332|24.914243|4.845312|9.763252|8.976054|10.253014|6.048489|17.755044|8.561504|8.562381|14.899522|3.441958|3.649071|2.657940|1.701283|1.619608|1.641949|1.875467|0.054895|1.993460|1.849171|3.104314|2.605514|1.852100|1.737848|1.663034|1.685576|2.426377|1.873096|0.059273|0.066620|0.060156|0.078000|0.500000| |1.867919|2.121540|2.104250|2.416500|2.810501|18.244243|3.519765|5.810724|5.534811|8.515655|4.932676|8.625001|17.725214|8.606820|12.724033|2.919882|3.189976|2.319858|1.506225|1.449481|1.496966|1.699889|0.048991|1.782714|1.728561|2.951103|2.456280|1.801620|1.728368|1.694001|1.726245|2.442329|1.835410|0.049052|0.052786|0.048666|0.065966|0.212187|0.500000| |1.979641|2.304086|2.355047|2.803523|3.235651|19.622936|4.260664|6.588695|6.924425|12.594681|6.546446|8.587958|17.731512|8.644057|14.194886|3.194780|3.631053|2.566337|1.646188|1.567700|1.631749|1.876287|0.053467|2.001897|1.924338|3.314840|2.706729|1.982357|1.921326|1.867377|1.869995|2.615902|1.980280|0.052138|0.054901|0.051508|0.078545|0.171160|0.292197|0.500000| |1.980432|2.304355|2.356927|2.808396|3.237228|19.604942|4.262840|6.591303|6.926151|12.593650|6.547151|8.588458|8.643862|17.731714|14.232918|3.269791|3.661407|2.482373|1.602431|1.498376|1.523984|1.723384|0.048915|1.877345|1.719369|2.973874|2.359268|1.689700|1.638006|1.572474|1.556480|2.174524|1.664234|0.051170|0.054748|0.052703|0.078829|0.171181|0.171063|0.212175|0.500000| |1.868579|2.121737|2.105593|2.419638|2.811524|18.229463|3.520976|5.812466|5.535644|8.515291|4.932953|8.625411|8.606795|17.725483|12.751646|2.977453|3.210716|2.256602|1.472121|1.393575|1.411595|1.582534|0.045382|1.692127|1.573943|2.700387|2.185341|1.571469|1.511503|1.462646|1.468371|2.068488|1.573137|0.048234|0.052648|0.049681|0.066136|0.212224|0.209839|0.171065|0.292198|0.500000| |4.710975|4.261629|4.635496|3.541556|2.980490|21.958860|2.441837|2.940844|1.935610|3.502551|3.109604|1.694435|1.552833|1.542971|49.585384|14.413225|9.232485|12.448325|17.685285|8.838423|5.504432|4.899518|0.129921|5.657112|3.576521|5.889246|4.111950|2.477853|2.275779|1.954117|1.831727|2.620568|2.215130|0.157975|0.105904|0.135782|0.093157|0.046353|0.040610|0.044021|0.043536|0.040223|0.500000| |3.597596|3.585462|4.165444|3.440733|2.837199|19.652859|2.383396|2.834576|1.900627|3.510782|3.128112|1.662099|1.546302|1.525202|44.978411|10.335752|10.227074|12.271110|17.503044|8.825956|6.762537|5.708850|0.133128|7.009384|4.250371|7.405318|4.555172|2.734158|2.576159|2.171242|1.982992|2.785942|2.358643|0.114951|0.084158|0.099543|0.095554|0.044938|0.040347|0.044376|0.043308|0.039530|0.301539|0.500000| |4.480199|3.920701|3.910526|3.136525|2.798764|21.453030|2.336090|2.885202|1.895115|3.374628|2.941312|1.677916|1.549532|1.508754|32.630472|7.960622|6.508990|9.547908|8.904273|17.532630|8.832359|6.770802|0.201204|5.699692|4.509498|6.794431|5.339603|3.062658|2.674265|2.259769|2.147338|3.158244|2.753932|0.165682|0.108582|0.114862|0.080917|0.046347|0.040999|0.043920|0.041957|0.039371|0.217465|0.173890|0.500000| |3.343933|3.072053|3.211370|2.691658|2.376983|17.468685|2.037548|2.513185|1.684017|3.040291|2.631829|1.503256|1.405282|1.373637|28.441025|7.073840|6.157425|7.683144|8.909515|17.548385|8.833361|5.505956|0.140133|4.911828|4.098187|6.714681|4.667330|2.790147|2.550072|2.167476|2.022071|2.895584|2.467854|0.112416|0.082169|0.090432|0.072162|0.041240|0.037196|0.040019|0.038468|0.035927|0.211794|0.215947|0.302579|0.500000| |3.066319|2.968226|3.085646|2.714485|2.452371|17.790761|2.139744|2.652148|1.785646|3.223267|2.773692|1.596199|1.509278|1.444488|24.610247|5.569181|5.532563|6.736359|5.496899|8.817498|17.542311|8.795928|0.214104|5.500593|6.877369|10.045867|7.697589|4.228122|3.649569|2.945979|2.722032|3.975353|3.570900|0.101702|0.077978|0.078200|0.072938|0.043720|0.040146|0.043340|0.040160|0.037553|0.123444|0.138729|0.214910|0.210296|0.500000| |2.944419|2.960347|3.260870|2.894968|2.518984|17.507461|2.195200|2.664038|1.808454|3.328163|2.902395|1.602732|1.519494|1.463960|28.055960|6.146171|6.646342|7.822237|6.755628|8.829653|17.556041|8.883782|0.174357|6.829945|7.128223|12.483632|6.782002|3.866826|3.605374|2.881129|2.562107|3.596135|3.142083|0.095003|0.072953|0.076938|0.080358|0.043404|0.040074|0.043950|0.041149|0.037894|0.138762|0.197585|0.173396|0.215108|0.302910|0.500000| |3.478745|3.893465|4.877036|4.423320|3.505428|22.404365|2.952719|3.389689|2.283518|4.322823|3.963724|1.953324|1.831373|1.772120|44.977839|8.109790|11.962185|12.260372|6.998200|5.758859|6.813841|8.817441|0.174312|17.580453|7.056060|12.832197|6.576954|3.763301|3.560566|2.841124|2.508837|3.497220|3.040838|0.107383|0.082861|0.090073|0.129329|0.051971|0.047342|0.053561|0.050462|0.045139|0.143418|0.208837|0.132290|0.129333|0.139428|0.201210|0.500000| |4.304455|5.300331|6.946091|6.373241|4.882516|30.252143|3.873681|4.302258|2.807502|5.270589|5.009280|2.331886|2.145785|2.056640|49.914799|8.359619|11.657149|12.420569|5.639915|4.902750|5.510808|8.845986|0.216829|17.611623|6.947015|10.558390|7.388118|4.084864|3.630587|2.913490|2.650348|3.809575|3.386523|0.130747|0.101663|0.104906|0.174175|0.062025|0.055051|0.062738|0.058130|0.051826|0.127215|0.143457|0.127733|0.107974|0.123423|0.140147|0.302432|0.500000| |3.137943|3.304415|3.364947|3.193636|3.046480|21.748493|2.721662|3.399606|2.277493|4.073760|3.490115|2.017735|1.918058|1.773853|22.878945|4.878603|5.254065|5.593764|3.585752|4.115666|5.398529|7.632038|0.250376|5.196063|9.472240|10.889439|26.082642|9.345843|5.734513|4.317802|4.172888|6.818902|7.653953|0.098351|0.083072|0.075628|0.084392|0.055185|0.051147|0.055656|0.048625|0.045478|0.085884|0.090808|0.117225|0.096455|0.157146|0.127306|0.122767|0.146904|0.500000| 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