Version2.4 2021-05-26T10:30:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@H]2[C@@H]3C(=NC(=NC3=O)SCc4ccccc4Cl)N=C5C2=C(CCC5)[O-] C39731466 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@H]2[C@@H]3C(=NC(=NC3=O)SCc4ccccc4Cl)N=C5C2=C(CCC5)[O-] C01[X(C25H21Cl1N3O2S1)] 153 C1 530 Cc1ccc(cc1)[C@H]1[C@H]2C(=O)N=C(N=C2N=C2C1=C([O-])CCC2)SCc1ccccc1Cl Cc1ccc(cc1)[C@H]1[C@H]2C(=O)N=C(N=C2N=C2C1=C([O-])CCC2)SCc1ccccc1Cl Cc1ccc(cc1)[C@H]2[C@H]3C(=O)N=C(SCc4ccccc4Cl)N=C3N=C5CCCC(=C25)[O-] InChIKey=QIXXLISKSQNZOW-IFMALSPDSA-M InChI=1S/C25H22ClN3O2S/c1-14-9-11-15(12-10-14)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)32-13-16-5-2-3-6-17(16)26/h2-3,5-6,9-12,20,22,30H,4,7-8,13H2,1H3/p-1/t20-,22-/m1/s1 InChI=1/C25H22ClN3O2S/c1-14-9-11-15(12-10-14)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)32-13-16-5-2-3-6-17(16)26/h2-3,5-6,9-12,20,22,30H,4,7-8,13H2,1H3/p-1/t20-,22-/m1/s1/fC25H21ClN3O2S/h30h/q-1 Cc1ccc(cc1)[C@H]2[C@@H]3C(=NC(=NC3=O)SCc4ccccc4Cl)N=C5C2=C(CCC5)[O-] C01[X(C25H21Cl1N3O2S1)] 153 C01 530 Cc1ccc(cc1)[C@H]1[C@H]2C(=O)N=C(N=C2N=C2C1=C([O-])CCC2)SCc1ccccc1Cl O=C1CCC[C]2[C]1[C@@H]([C]1[CH][CH][C]([CH][CH]1)C)[C@@H]1[C]([N]2)[N][C]([N][C]1=O)SC[C]1[CH][CH][CH][CH][C]1Cl C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C]3[C](CCCC3=O)[N][C]4[N][C]([N]C(=O)[C@H]24)SC[C]5[CH][CH][CH][CH][C]5Cl InChIKey=PJRKFVJCFZHGMO-IFMALSPDSA-N InChI=1S/C25H21ClN3O2S/c1-14-9-11-15(12-10-14)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)32-13-16-5-2-3-6-17(16)26/h2-3,5-6,9-12,20,22H,4,7-8,13H2,1H3/t20-,22-/m1/s1 InChI=1/C25H21ClN3O2S/c1-14-9-11-15(12-10-14)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)32-13-16-5-2-3-6-17(16)26/h2-3,5-6,9-12,20,22H,4,7-8,13H2,1H3/t20-,22-/m1/s1 3361.9948447184 -2129.0803338 1-A 20029.5324 121 409 530 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 1 6 1 6 7 6 7 6 8 16 6 6 6 6 6 6 6 17 7 6 6 6 6 6 6 8 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 1.00783 12.00000 1.00783 12.00000 14.00307 12.00000 14.00307 12.00000 15.99491 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 8118.5083 30333.6417 34569.9318 0.99997 0.00413 -0.00717 -0.00414 0.99999 -0.00167 0.00716 0.00170 0.99997 1 0.01067 0.00286 0.00251 0.22230 0.05950 0.05221 14.41 22.48 22.60 35.58 55.51 64.53 71.41 90.68 100.17 118.57 150.81 165.87 192.66 216.57 225.96 241.72 249.47 312.79 329.12 356.87 396.87 422.26 452.82 453.84 500.25 529.41 552.22 566.07 594.55 632.34 659.49 668.35 689.62 714.42 734.44 756.41 802.49 813.64 827.49 838.42 879.64 908.74 933.00 956.07 992.97 1008.40 1040.35 1069.11 1073.22 1102.03 1120.05 1131.98 1143.48 1165.74 1179.81 1208.73 1212.54 1266.12 1275.73 1287.91 1337.72 1361.34 1377.10 1404.05 1412.74 1417.56 1420.87 1475.77 1530.59 1548.45 1550.28 1557.90 1564.04 1575.35 1585.99 1599.16 1610.04 1634.11 1646.95 1665.37 1682.70 1685.63 1706.48 1718.98 1727.75 1755.94 1774.12 1780.35 1812.08 1831.18 1858.17 1876.99 1887.57 1892.68 1905.04 1921.76 1936.52 1949.98 1957.11 1989.74 2004.34 2021.65 2040.94 2043.82 2050.94 2095.44 2126.12 2158.02 2171.10 2187.27 2198.01 2248.33 2275.41 2292.87 2309.10 2321.70 2337.92 2348.26 2349.85 2354.24 2360.99 2372.17 2377.25 2437.03 2457.04 2531.82 2546.56 2546.79 2591.70 2622.75 2759.85 2799.27 4545.27 4571.21 4575.76 4586.34 4594.58 4643.01 4661.68 4693.77 4697.58 4705.26 4753.14 4753.97 4801.02 4803.34 4828.25 4837.06 4849.54 4868.68 4882.48 4884.60 4887.31 0.440642 0.466722 0.467667 0.378242 -2128.639692 -2128.613611 -2128.612667 -2128.702092 2.999329D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE Cc1ccc(cc1)[C@H]2[C@@H]3C(=NC(=NC3=O)SCc4ccccc4Cl)N=C5C2=C(CCC5)[O-] C39731466 RHF 6-31G(d) (6D,10F) C1 462.104302 |X|Y|Z| 59.807839 35.086213 123.375407 63.734474 28 6 7 16 24 3 1 |36.858105| |12.602361|36.858105| |7.540178|13.725418|36.858105| |5.007365|7.889031|13.756999|36.858105| |4.393868|6.745392|7.876797|13.704406|36.858105| |5.006216|7.883051|6.921667|8.011625|13.693828|36.858105| |7.540940|13.721221|8.017395|6.928161|7.879131|13.754788|36.858105| |3.248275|4.376039|4.996012|7.537212|12.455745|7.432593|4.966194|36.858105| |3.049953|3.997484|4.833563|7.425905|9.018488|5.626299|4.216584|17.653657|0.500000| |2.864151|3.679180|4.059234|5.471583|7.393827|5.682356|4.145378|12.357410|0.249242|36.858105| |2.485135|3.084655|3.407321|4.438005|5.501318|4.405706|3.393831|9.004523|0.226886|17.447648|0.500000| |2.750741|3.445932|3.520572|4.322925|5.884316|5.600090|4.117192|7.544156|0.154965|12.577380|0.254584|36.858105| |2.629158|3.187489|3.192557|3.709506|4.629916|4.641742|3.733379|5.177133|0.116974|7.724766|0.175872|14.317687|53.358707| |2.653977|3.190353|3.282509|3.785212|4.409098|4.213622|3.553560|4.737154|0.113102|7.090817|0.162667|8.430363|19.546240|36.858105| |2.760682|3.356771|3.639424|4.318220|4.752827|4.189477|3.564834|5.104054|0.127966|7.675342|0.174623|6.769078|10.769611|14.643928|53.358707| |2.906130|3.669562|4.196151|5.486696|6.169093|4.809837|3.872389|7.368456|0.188052|12.498193|0.254120|7.448000|9.149775|8.374401|18.981453|36.858105| |2.884610|3.604044|4.373061|5.816231|5.705838|4.267715|3.591650|6.516751|0.194961|8.087767|0.197657|5.206769|6.424334|5.616546|11.501910|15.844449|73.516695| |2.349937|2.679485|2.680766|2.909721|3.218307|3.225888|2.924390|3.297405|0.082059|4.268463|0.106846|4.981218|10.115842|10.702075|9.832972|4.870523|6.924152|388.023441| |2.287189|2.557407|2.628830|2.805543|2.922502|2.831977|2.652869|2.937205|0.076247|3.650616|0.093156|3.765542|6.476575|6.803684|9.209305|4.581631|7.096002|74.266942|36.858105| |2.001282|2.174765|2.206364|2.306448|2.383043|2.347316|2.243754|2.389052|0.062681|2.854382|0.074735|2.980882|4.961659|4.588730|6.016946|3.370125|5.428662|49.586688|12.608946|36.858105| |1.765328|1.915226|1.955288|2.062651|2.137956|2.088618|1.978627|2.193448|0.058157|2.619459|0.070645|2.726475|4.444868|3.939218|5.168814|3.020584|4.926941|39.230885|7.604331|13.655411|36.858105| |1.594941|1.704323|1.728221|1.802035|1.857752|1.830050|1.753891|1.894972|0.050500|2.205773|0.059857|2.298650|3.655751|3.092512|4.057228|2.478318|4.110403|29.062231|5.021545|7.844825|13.800278|36.858105| |1.589799|1.675037|1.681290|1.725730|1.767700|1.762210|1.715967|1.771584|0.047116|2.023768|0.054303|2.114575|3.338607|2.786392|3.653889|2.258542|3.767295|25.937871|4.410659|6.781144|7.960798|13.743004|36.858105| |1.752049|1.836279|1.828643|1.856408|1.894099|1.904874|1.876137|1.865295|0.049306|2.120846|0.055957|2.221341|3.532984|2.981870|3.907868|2.387188|3.966856|28.301962|4.965652|7.848603|6.920892|7.967903|13.798421|36.858105| |1.985131|2.108295|2.104585|2.146238|2.195170|2.202815|2.159481|2.149783|0.056407|2.483641|0.064559|2.603418|4.235670|3.724357|4.878074|2.863709|4.690714|37.500648|7.432592|13.710516|8.031922|6.912924|7.952631|13.734664|36.858105| |2.296305|2.398059|2.347407|2.327292|2.353478|2.409153|2.433616|2.222281|0.057892|2.502712|0.063504|2.618601|4.200192|3.641710|4.814265|2.878597|4.734831|33.925972|6.052873|6.960207|4.754621|4.229974|4.787522|7.101974|10.891614|448.794386| |2.616811|3.228058|3.205170|3.832003|5.242299|5.384466|3.961834|6.594678|0.137971|7.791303|0.191091|14.611678|11.381323|5.504432|6.298027|5.062195|7.099249|28.032688|3.051505|2.539194|2.362771|2.045272|1.900770|1.984649|2.273234|18.432803|53.358707| |2.629340|3.269791|3.301410|4.036464|5.624217|5.513335|3.974897|7.691589|0.160981|7.020171|0.184257|8.322285|7.376368|4.191219|5.262532|4.517913|6.795786|22.308484|2.594977|2.195313|2.060039|1.808322|1.690212|1.758728|1.989594|16.234791|18.987255|36.858105| |2.869976|3.684230|3.903333|5.110040|7.468004|6.264529|4.350002|12.573831|0.249297|7.791674|0.199954|6.849341|6.325049|3.939738|5.331005|4.943620|7.818633|20.750907|2.530893|2.125848|1.985262|1.741888|1.632187|1.703785|1.931179|15.896161|10.715438|14.019036|36.858105| |2.681621|3.333842|3.559721|4.465461|5.653951|4.886845|3.760455|7.444691|0.199089|5.083746|0.140538|4.502357|4.668812|3.041883|4.193173|3.772990|6.408383|16.987213|2.137987|1.838099|1.733654|1.543957|1.455033|1.511923|1.690044|13.920008|6.914869|7.726568|13.076426|36.858105| |2.318264|2.759836|2.838400|3.333037|4.026220|3.823461|3.121493|4.834920|0.128050|3.876540|0.110119|3.754993|4.073209|2.621037|3.515702|3.006440|5.067024|15.227034|1.902269|1.668653|1.590813|1.433153|1.353802|1.398090|1.544493|12.643307|6.099002|6.585371|7.476639|12.516813|36.858105| |2.306662|2.721270|2.690159|3.073790|3.805437|3.909180|3.196146|4.368839|0.108395|3.735153|0.103284|3.968970|4.349395|2.701666|3.495043|2.888150|4.716163|15.905031|1.935081|1.706038|1.622914|1.465087|1.388392|1.436682|1.585782|13.008015|7.006426|7.542655|6.646072|7.522702|12.500358|36.858105| |2.297216|2.739335|2.712353|3.150623|4.032117|4.139580|3.268500|4.896019|0.115516|4.551633|0.126932|5.288225|5.549654|3.263740|4.082737|3.343742|5.244700|18.771670|2.207459|1.926063|1.833801|1.638915|1.539663|1.589996|1.767677|14.352471|10.794384|12.607485|7.602994|6.509577|7.613279|12.496749|36.858105| |2.742097|3.395282|3.778335|4.776729|5.485436|4.495722|3.632630|6.653924|0.207455|4.505373|0.124398|3.794855|4.104058|2.784983|3.961590|3.600008|6.441545|15.758406|2.041345|1.760178|1.659207|1.482235|1.400882|1.456963|1.625196|13.439936|5.447554|5.339054|8.126545|15.784488|8.069188|5.285264|4.609382|73.516695| |17.508225|8.819245|6.239002|4.433841|3.946262|4.437581|6.247618|3.009792|0.079541|2.611514|0.064029|2.508181|3.225467|2.360367|3.324535|2.596880|4.613937|14.917670|2.033928|1.800460|1.609026|1.464636|1.458552|1.593535|1.784280|16.310787|3.317235|2.500100|2.740956|2.641863|2.314381|2.290462|2.229388|4.857441|0.500000| |17.553331|8.829429|5.640309|4.195905|3.934203|4.694482|7.075125|2.999384|0.076990|2.724033|0.065725|2.702992|3.590935|2.647760|3.662104|2.755140|4.758136|17.071813|2.311171|2.040984|1.789871|1.623463|1.631050|1.810802|2.049870|19.347296|3.521315|2.549586|2.702888|2.496062|2.199872|2.237081|2.250781|4.443024|0.302044|0.500000| |17.553938|8.829911|7.079664|4.697072|3.933820|4.192710|5.637599|3.004090|0.080106|2.704839|0.065805|2.556744|3.368301|2.557467|3.691174|2.833374|5.108818|16.306100|2.297418|2.018389|1.775821|1.607281|1.607748|1.777522|2.013028|18.823936|3.260312|2.391595|2.614571|2.451047|2.120683|2.087709|2.091593|4.504759|0.302059|0.301681|0.500000| |6.984890|8.913279|17.680691|8.946409|5.627542|4.974486|5.672757|4.090898|0.115132|3.464015|0.083530|3.003284|3.783082|2.909293|4.445272|3.698901|7.127888|17.396871|2.472668|2.104470|1.872856|1.667017|1.628312|1.769623|2.021985|18.116426|3.731190|2.818189|3.288697|3.093146|2.523401|2.371193|2.374004|5.952817|0.167299|0.143080|0.212333|0.500000| |4.091681|5.634686|8.943328|17.738896|8.940120|5.680064|4.982535|7.047985|0.228632|5.338170|0.126609|3.992134|4.689008|3.599059|5.810073|5.649547|11.986459|19.763307|2.753701|2.268275|2.051495|1.791346|1.703687|1.817299|2.091841|17.897215|4.772387|3.718971|4.752048|4.305261|3.209085|2.875510|2.943994|8.555379|0.103547|0.096846|0.111767|0.216880|0.500000| |4.096609|5.638345|4.979195|5.672638|8.905326|17.739082|8.966399|6.868369|0.140677|5.674351|0.124426|6.399086|7.007600|4.320297|5.497127|4.490640|6.834887|23.616860|2.792203|2.334601|2.093989|1.838524|1.765437|1.898224|2.184549|18.937988|9.274236|6.806091|6.817647|5.050340|4.134808|4.529289|5.014420|7.701755|0.103855|0.111850|0.096842|0.107921|0.124459|0.500000| |6.987498|8.912695|5.673103|4.977800|5.628568|8.948951|17.679830|4.061257|0.096820|3.561086|0.083071|3.726958|4.748256|3.266907|4.316632|3.318837|5.425110|19.938869|2.509543|2.164153|1.910472|1.709288|1.686365|1.849347|2.112152|19.267142|5.044064|3.652841|3.791115|3.335592|2.903683|3.075388|3.136612|5.635489|0.167666|0.212138|0.143019|0.124298|0.107978|0.217757|0.500000| |2.194263|2.474667|2.606327|2.840843|2.936684|2.757979|2.543940|3.037391|0.080343|3.851092|0.100863|3.792558|6.279397|6.653632|10.169105|5.045884|7.975418|56.627873|17.668265|8.915492|7.192842|4.758855|3.990134|4.213923|5.651852|37.291220|4.139774|2.621488|2.588979|2.192327|1.938809|1.945569|2.218904|3.742328|0.054614|0.060674|0.061423|0.068532|0.079300|0.075088|0.065970|0.500000| |2.547078|2.841870|2.924424|3.064182|3.119757|3.028399|2.896199|3.022191|0.078519|3.650238|0.090731|3.670727|6.096887|6.295125|9.226580|4.700077|7.451186|56.311470|17.688688|8.824626|5.647498|4.183972|3.928798|4.637398|6.946688|56.099416|4.055141|2.571465|2.553815|2.164030|1.906441|1.929961|2.173216|3.707583|0.061992|0.071518|0.071849|0.076714|0.082922|0.081116|0.075567|0.304639|0.500000| |1.740072|1.908479|1.967823|2.109005|2.199902|2.120636|1.978455|2.306095|0.061416|2.804974|0.077036|2.897174|4.705926|4.190023|5.540194|3.241243|5.266391|39.566238|7.154208|8.961270|17.716864|8.946039|5.657979|4.976789|5.696013|31.463235|3.390985|2.168850|2.087423|1.816614|1.664729|1.690631|1.923933|3.083662|0.044221|0.048635|0.048453|0.052209|0.058759|0.059230|0.052683|0.218030|0.144840|0.500000| |1.476946|1.577772|1.604951|1.680246|1.733886|1.701250|1.624063|1.786144|0.047872|2.070454|0.056949|2.149790|3.367703|2.792699|3.676619|2.296325|3.835260|25.093603|4.108736|5.609688|8.938125|17.714498|8.898118|5.655226|4.972541|27.411834|2.631149|1.721959|1.656990|1.479028|1.381754|1.409935|1.574638|2.525363|0.037928|0.041612|0.041279|0.043084|0.046632|0.047615|0.043961|0.113127|0.096707|0.215973|0.500000| |1.469925|1.537078|1.539488|1.573669|1.608300|1.606927|1.571419|1.611491|0.043015|1.819017|0.049061|1.897466|2.952024|2.414905|3.174509|2.004274|3.369140|21.678695|3.531387|4.903894|5.649458|8.885197|17.713839|8.941940|5.653552|31.777893|2.351800|1.550053|1.497485|1.346636|1.261257|1.293749|1.426011|2.309299|0.037690|0.041917|0.041305|0.041572|0.043199|0.044774|0.043074|0.090801|0.089586|0.124182|0.213625|0.500000| |1.720718|1.778737|1.757204|1.762423|1.789001|1.813785|1.809246|1.743788|0.046130|1.950739|0.051328|2.041739|3.203700|2.653588|3.487003|2.172686|3.636287|24.261236|4.060448|5.621243|4.979114|5.652064|8.907198|17.744106|8.943631|54.987272|2.511879|1.648574|1.600756|1.430681|1.327773|1.366392|1.500293|2.457513|0.043558|0.049708|0.048625|0.047441|0.047743|0.050121|0.049909|0.097133|0.110374|0.107967|0.124046|0.214756|0.500000| |2.282007|2.670750|2.739346|3.135485|3.632344|3.486154|2.961985|4.093166|0.111740|3.286041|0.092194|3.155017|3.535838|2.322968|3.144713|2.662760|4.577864|13.758543|1.744855|1.543450|1.471216|1.334350|1.267629|1.310494|1.440432|11.853992|4.947084|4.903953|5.614427|8.985997|17.574430|8.736155|5.502598|13.570074|0.064366|0.059842|0.057983|0.068514|0.084123|0.101962|0.077068|0.049284|0.048862|0.042549|0.035766|0.032932|0.034742|0.500000| |2.084274|2.450453|2.551097|2.995860|3.527722|3.282570|2.720065|4.367694|0.119760|3.712422|0.110544|3.561867|3.910311|2.535311|3.411562|2.909263|4.934110|14.820708|1.860026|1.639146|1.579084|1.424729|1.338034|1.371383|1.508705|12.205131|5.681505|5.825436|6.300075|8.997814|17.478130|8.845856|6.832076|11.983458|0.057523|0.055100|0.053691|0.063984|0.082193|0.097584|0.070464|0.053120|0.051319|0.046221|0.038377|0.034680|0.036073|0.302775|0.500000| |2.531272|2.989055|2.876233|3.218292|4.007250|4.350851|3.597278|4.283124|0.104532|3.577439|0.095183|3.832592|4.269534|2.664694|3.442692|2.821223|4.610749|15.802959|1.925017|1.698008|1.600448|1.447199|1.381922|1.440578|1.592531|13.236733|6.642349|6.696416|6.158203|6.748014|8.882314|17.515752|8.886004|8.966253|0.070372|0.068435|0.062614|0.069699|0.081547|0.142818|0.097740|0.053244|0.053852|0.045927|0.038503|0.035775|0.038238|0.213430|0.173762|0.500000| |2.064058|2.375859|2.340266|2.618089|3.126894|3.221087|2.739766|3.514543|0.089637|3.129944|0.087866|3.340377|3.809106|2.395077|3.091374|2.506934|4.129844|14.483944|1.771910|1.583346|1.518136|1.382140|1.311924|1.350977|1.478241|12.066690|5.724740|5.503119|4.868473|5.485508|8.815649|17.520458|8.816995|7.586661|0.057288|0.055981|0.052262|0.058234|0.068810|0.101787|0.074465|0.049452|0.048865|0.043895|0.037131|0.034131|0.035783|0.208005|0.213916|0.302948|0.500000| |2.059646|2.421990|2.436349|2.828079|3.494480|3.462198|2.806918|4.344795|0.107116|4.268294|0.126518|4.839691|5.231165|3.124569|3.924861|3.195878|5.052427|18.197405|2.152022|1.891374|1.826511|1.636104|1.525498|1.559784|1.723901|13.785246|9.151137|8.986772|6.236543|5.613833|6.718535|8.822609|17.477486|7.436514|0.055513|0.056008|0.052817|0.060217|0.075270|0.111514|0.074669|0.060718|0.058148|0.053715|0.043996|0.039328|0.040739|0.137922|0.196993|0.173832|0.215922|0.500000| 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