Version2.4 2021-05-28T13:58:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1NC(=O)CSc2nc3c(c(cs3)c4cccs4)c(=O)n2CC=C)C(=O)[O-] C13347257 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1NC(=O)CSc2nc3c(c(cs3)c4cccs4)c(=O)n2CC=C)C(=O)[O-] C01[X(C23H18N3O4S3)] 147 C1 543 C=CCn1c(SCC(=O)Nc2cc(ccc2C)C(=O)[O-])nc2c(c1=O)c(cs2)c1cccs1 C=CCn1c(SCC(=O)Nc2cc(ccc2C)C(=O)[O-])nc2c(c1=O)c(cs2)c1cccs1 Cc1ccc(cc1NC(=O)CSC2=Nc3scc(c4sccc4)c3C(=O)N2CC=C)C([O-])=O InChIKey=YWGYKKCLSSNYTC-UHFFFAOYSA-M InChI=1S/C23H19N3O4S3/c1-3-8-26-21(28)19-15(17-5-4-9-31-17)11-32-20(19)25-23(26)33-12-18(27)24-16-10-14(22(29)30)7-6-13(16)2/h3-7,9-11H,1,8,12H2,2H3,(H,24,27)(H,29,30)/p-1 InChI=1/C23H19N3O4S3/c1-3-8-26-21(28)19-15(17-5-4-9-31-17)11-32-20(19)25-23(26)33-12-18(27)24-16-10-14(22(29)30)7-6-13(16)2/h3-7,9-11H,1,8,12H2,2H3,(H,24,27)(H,29,30)/p-1/fC23H18N3O4S3/h24H/q-1 Cc1ccc(cc1NC(=O)CSc2nc3c(c(cs3)c4cccs4)c(=O)n2CC=C)C(=O)[O-] C01[X(C23H18N3O4S3)] 147 C01 543 C=CCn1c(SCC(=O)Nc2cc(ccc2C)C(=O)[O-])nc2c(c1=O)c(cs2)c1cccs1 C=CCN1[C]([N][C]2[C]([C](=CS2)C2=[CH][CH]=CS2)C1=O)SCC(=O)N[C]1[CH][C]([CH][CH][C]1C)[C](=O)=O C[C]1[CH][CH][C]([CH][C]1NC(=O)CS[C]2[N][C]3SC=C([C]3C(=O)N2CC=C)c4sccc4)[C](=O)=O InChIKey=FMZIBEAQDKSDIG-UHFFFAOYSA-N InChI=1S/C23H18N3O4S3/c1-3-8-26-21(28)19-15(17-5-4-9-31-17)11-32-20(19)25-23(26)33-12-18(27)24-16-10-14(22(29)30)7-6-13(16)2/h3-7,9-11H,1,8,12H2,2H3,(H,24,27) InChI=1/C23H18N3O4S3/c1-3-8-26-21(28)19-15(17-5-4-9-31-17)11-32-20(19)25-23(26)33-12-18(27)24-16-10-14(22(29)30)7-6-13(16)2/h3-7,9-11H,1,8,12H2,2H3,(H,24,27)/f/h24H 3537.1844534506 -2536.8260062 1-A 30166.2613 129 414 543 |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|A| -91.93310 -91.92357 -91.91493 -20.49049 -20.45984 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1684.61 1724.04 1740.33 1750.03 1780.10 1816.30 1848.45 1861.62 1865.71 1889.39 1894.30 1913.47 1975.89 1998.53 2006.31 2020.80 2050.07 2067.02 2126.60 2146.67 2167.54 2186.92 2191.70 2211.72 2235.06 2250.96 2303.29 2305.49 2335.90 2347.03 2370.77 2371.24 2395.71 2400.64 2448.74 2462.74 2501.05 2543.58 2562.40 2605.61 2704.55 2764.18 2771.72 2809.82 4606.61 4685.30 4714.86 4715.59 4753.57 4794.26 4795.65 4796.08 4821.71 4848.01 4881.61 4884.48 4902.10 4912.78 4947.74 4954.51 4965.44 5543.42 0.400627 0.429454 0.430398 0.335001 -2536.425380 -2536.396552 -2536.395608 -2536.491005 3.199631D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE Cc1ccc(cc1NC(=O)CSc2nc3c(c(cs3)c4cccs4)c(=O)n2CC=C)C(=O)[O-] C13347257 RHF 6-31G(d) (6D,10F) C1 496.045947 |X|Y|Z| 160.947736 57.729705 30.473269 65.665071 24 6 7 16 18 3 3 |36.858105| |12.617457|36.858105| |7.555762|13.698378|36.858105| |5.004825|7.852982|13.752472|36.858105| |4.390829|6.733408|7.902413|13.733834|36.858105| |4.990735|7.870026|6.947232|8.026253|13.749501|36.858105| |7.489363|13.681728|8.031091|6.920511|7.886364|13.756209|36.858105| |6.474655|7.734184|5.139403|4.548867|5.144290|7.891521|13.254357|53.358707| |5.775944|5.903185|4.212904|3.715064|4.040682|5.511056|7.688498|19.266232|36.858105| |5.935235|5.773461|4.247080|3.668446|3.829379|4.881324|6.566001|11.437497|15.884259|73.516695| |4.174855|4.112059|3.197580|2.925057|3.199830|4.138641|5.036231|10.819677|12.475751|14.223313|36.858105| |3.471275|3.272358|2.672102|2.444227|2.593038|3.141590|3.673414|6.564887|7.032545|12.087791|10.512655|388.023441| |2.747816|2.622676|2.213446|2.067583|2.204795|2.614083|2.927802|5.050592|4.635074|7.554641|6.955079|76.733511|36.858105| |2.674258|2.591842|2.191373|2.065826|2.227373|2.656950|2.939692|5.131802|4.422678|6.802279|6.838868|51.281416|14.839887|53.358707| |2.267384|2.204093|1.908026|1.816693|1.949771|2.271896|2.457496|4.101488|3.373347|5.350950|4.622296|34.845110|8.506407|19.174199|36.858105| 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|1.508246|1.466858|1.329160|1.282530|1.349031|1.494692|1.569647|2.416863|1.935828|3.309895|2.273116|18.166326|3.296883|4.540156|4.146190|5.750227|7.444140|5.180514|26.516390|14.122943|36.858105| |1.363155|1.325162|1.211138|1.170840|1.225335|1.344498|1.406287|2.137121|1.694056|2.914012|1.946849|15.334088|2.658379|3.652186|3.202460|4.071502|5.058367|4.036847|21.491222|8.196946|13.284039|36.858105| |1.328812|1.289398|1.180215|1.140332|1.191048|1.303970|1.364342|2.069237|1.623856|2.776738|1.860452|14.355462|2.468527|3.464062|3.052371|3.747760|4.853882|4.132152|21.497763|7.656258|8.227104|14.171395|36.858105| |1.450481|1.404658|1.276192|1.229646|1.288081|1.420892|1.493796|2.291189|1.792021|3.021244|2.088632|15.859111|2.803523|4.081601|3.769553|4.638878|6.837696|5.995753|27.890093|10.922575|7.463759|7.480553|11.054054|388.023441| |2.057563|1.968304|1.727520|1.636188|1.725241|1.967397|2.131755|3.432107|2.914199|4.964611|3.691322|33.678204|7.834452|9.147249|7.946912|13.153985|7.217512|5.121770|34.411171|5.774066|5.456494|3.946016|3.470284|27.818287|36.858105| |1.867418|1.783526|1.584555|1.503808|1.574577|1.771288|1.907052|3.003245|2.523017|4.389593|3.052114|27.493133|5.434280|6.430551|5.388181|8.036167|6.112828|4.338578|27.393788|5.904848|6.330270|4.549379|3.804444|28.533642|15.852096|73.516695| |2.373988|2.255880|1.948315|1.828339|1.928738|2.229576|2.457398|4.040676|3.592406|6.180561|4.717133|50.506995|13.927512|11.095462|7.214239|7.951248|4.995430|4.090470|31.035191|4.078210|3.908499|3.066123|2.763072|21.793410|13.542449|15.033918|53.358707| |2.323914|2.189512|1.908468|1.783335|1.858765|2.119391|2.338429|3.738970|3.355991|6.119710|4.051319|45.378527|7.633878|7.027745|4.624832|5.096374|3.762619|3.153124|23.184640|3.363205|3.409332|2.797996|2.495249|18.794665|7.823066|12.841865|17.537639|36.858105| |2.317018|2.124839|1.857856|1.714190|1.756163|1.979257|2.209719|3.480773|3.075035|5.687898|3.560893|37.098655|5.663629|5.770585|3.892347|4.266523|3.348982|2.846504|20.650627|3.088221|3.101570|2.641991|2.405119|18.058391|5.975763|10.694516|10.460850|12.666539|36.858105| |2.491526|2.239063|1.956681|1.782975|1.802027|2.018415|2.280964|3.542190|3.148140|6.043370|3.460320|35.294767|4.638947|4.917060|3.233804|3.375314|2.756830|2.431087|17.977659|2.556964|2.555485|2.241371|2.074251|15.509749|4.289658|7.552080|7.328216|7.644574|14.456657|36.858105| |3.236525|4.352559|4.960290|7.429092|12.307505|7.474185|4.969072|5.230328|3.201300|5.413673|2.701043|16.001401|1.972747|2.730980|1.789856|1.609248|1.474968|1.515165|12.398872|1.329603|1.276665|1.165285|1.133117|8.671976|1.587777|2.592665|2.381436|1.684960|1.583020|1.609415|36.858105| |2.928779|3.789436|4.558461|6.816784|8.115925|5.283384|4.000226|4.316216|2.723791|4.706293|2.329513|14.184938|1.762827|2.428051|1.608282|1.461305|1.348387|1.381603|11.164400|1.225838|1.181020|1.084975|1.056788|8.048143|1.446915|2.381866|2.155966|1.537976|1.457822|1.488805|15.490328|73.516695| |2.933947|3.802146|4.004608|5.267929|8.117750|6.881031|4.587157|5.194027|3.205413|5.307429|2.785983|16.359769|2.045599|2.860379|1.879609|1.681415|1.543813|1.593991|13.115552|1.386291|1.329822|1.210076|1.175157|9.008338|1.646621|2.678478|2.460311|1.724356|1.600843|1.609827|15.468039|15.156895|73.516695| |17.572707|8.836170|6.024850|4.335740|3.922928|4.487856|6.443075|8.300617|6.293392|13.102553|4.428586|27.652110|2.946762|3.789978|2.337991|2.104885|1.836594|1.819853|14.931378|1.638487|1.563694|1.408908|1.364889|10.541835|2.179159|3.523188|3.481332|2.554295|2.559865|2.809168|2.983885|4.814050|4.882139|0.500000| |17.535050|8.829340|5.758286|4.242686|3.937616|4.622491|6.819829|9.386882|6.029493|10.041101|4.592696|26.135790|2.958006|3.985373|2.466445|2.172941|1.913144|1.932818|16.198406|1.688179|1.585586|1.428366|1.398891|10.967945|2.184597|3.492036|3.424782|2.414030|2.417448|2.572166|2.998542|4.790683|4.957395|0.302530|0.500000| |17.562197|8.883720|7.280930|4.769402|3.958637|4.181468|5.574906|6.503790|4.350572|8.041734|3.389638|20.923988|2.407075|3.194357|2.032253|1.837737|1.641195|1.647125|13.428545|1.476178|1.403882|1.279170|1.251226|9.669601|1.868843|3.049186|2.891935|2.097385|2.119296|2.291037|3.008236|4.996601|4.780272|0.300959|0.301621|0.500000| |7.052050|8.947119|17.675283|8.929968|5.634162|4.987129|5.685719|5.656163|3.601330|6.610787|2.829463|17.401705|2.047319|2.743519|1.772597|1.611216|1.457512|1.471020|11.914043|1.320569|1.265327|1.159094|1.131539|8.670543|1.628371|2.675531|2.486035|1.805234|1.781178|1.892161|4.056238|7.021899|5.933594|0.159310|0.148213|0.224799|0.500000| |4.081440|5.602734|8.872568|17.747433|9.005279|5.702817|4.979054|4.928762|3.079452|5.470057|2.512681|15.331938|1.853856|2.519536|1.648856|1.498975|1.370569|1.394025|11.273294|1.244971|1.196975|1.098994|1.071722|8.179977|1.499566|2.468311|2.260470|1.628357|1.572007|1.635513|6.979204|13.761475|8.611056|0.100722|0.098013|0.113304|0.214105|0.500000| |4.065388|5.609967|4.991568|5.703539|9.018729|17.730794|8.884147|9.875041|5.323283|8.096021|4.281143|22.733720|2.716680|3.814046|2.398079|2.084228|1.863468|1.921511|16.351356|1.637219|1.555474|1.393416|1.348989|10.473291|2.040266|3.248141|3.133947|2.160978|1.985351|1.995215|7.054046|8.671186|14.019246|0.105122|0.109061|0.096021|0.108123|0.125546|0.500000| |5.135494|5.967225|4.387390|4.085736|4.767356|7.139739|9.216224|26.037439|9.517818|10.888186|7.777065|32.140696|3.741463|5.442161|3.208884|2.653055|2.304063|2.391771|21.460894|1.962728|1.823653|1.608572|1.564892|12.439033|2.558367|3.946332|4.028502|2.664457|2.461389|2.454986|3.754808|5.474041|6.867062|0.131684|0.158919|0.112549|0.100680|0.092625|0.204541|0.500000| |3.580373|3.717493|2.994193|2.840994|3.208651|4.178321|4.711657|9.557634|8.827878|11.035337|17.624873|56.393353|6.553004|9.631234|4.859448|3.784878|3.060040|3.096203|28.822742|2.506647|2.326622|1.982009|1.889060|15.100850|3.667088|5.364523|6.161949|3.795564|3.228632|3.062180|2.784911|4.221183|5.256051|0.102843|0.107011|0.082727|0.073086|0.068203|0.127307|0.212540|0.500000| |4.161802|3.953822|3.081789|2.791790|3.007623|3.813502|4.668840|9.746731|8.813950|10.920812|17.641277|56.385592|6.592942|9.848957|4.926006|3.809254|3.082912|3.129744|29.341262|2.519458|2.294950|1.970480|1.907414|15.488822|3.676905|5.374057|6.152534|3.771745|3.454733|3.339177|2.546724|3.941539|4.641559|0.118444|0.134787|0.094976|0.076670|0.067022|0.108024|0.211937|0.302866|0.500000| |1.654763|1.627424|1.464400|1.420353|1.513056|1.695542|1.771484|2.770502|2.133378|3.478042|2.566593|18.341482|3.337564|5.404619|5.445538|5.695711|8.810137|17.798374|55.388830|6.827639|4.748339|3.968586|4.277844|45.865622|4.035986|6.415981|4.535858|2.689869|2.472642|2.150464|1.433844|2.335586|2.683130|0.046391|0.049421|0.042549|0.038348|0.036605|0.049616|0.060435|0.074953|0.075662|0.500000| |1.552960|1.514030|1.369888|1.322657|1.394133|1.548323|1.625275|2.506784|2.029435|3.492865|2.388148|19.539867|3.564754|4.757846|4.236389|5.933919|6.588843|4.647378|25.632585|8.935193|17.806238|8.608768|5.736542|37.745669|6.219866|13.692014|5.971188|3.881639|3.393268|2.750129|1.318503|2.164431|2.444373|0.044998|0.045120|0.040011|0.036152|0.034241|0.044836|0.052258|0.068117|0.065909|0.114793|0.500000| |1.296502|1.262294|1.159131|1.122581|1.172648|1.280505|1.335344|2.014716|1.597401|2.769552|1.814343|14.352836|2.431231|3.287705|2.799695|3.463103|4.033275|3.327874|18.640414|5.717925|8.602288|17.742634|8.917821|37.776164|3.494444|7.279003|3.822661|2.647331|2.508268|2.149301|1.118452|1.857057|2.062290|0.037304|0.037524|0.033890|0.030879|0.029354|0.036811|0.041915|0.051250|0.050603|0.090863|0.202262|0.500000| |1.244122|1.207311|1.110799|1.074535|1.118942|1.218060|1.271449|1.913822|1.492724|2.559781|1.690359|12.936194|2.175387|3.045653|2.624139|3.109987|3.857676|3.451852|18.739677|5.391487|5.680965|8.765119|17.786260|55.360741|2.919378|5.645581|3.271170|2.208172|2.156516|1.891136|1.067504|1.776839|1.964318|0.035416|0.036313|0.032699|0.029675|0.028149|0.034917|0.040151|0.047557|0.048173|0.101095|0.122601|0.203585|0.500000| |2.508569|2.377676|2.061683|1.924138|2.010251|2.305471|2.553034|4.087344|3.780963|7.119049|4.466341|54.387022|7.272006|6.674417|4.153867|4.277502|3.259881|2.838769|21.524039|2.904193|2.934520|2.457404|2.212719|16.622938|5.783363|9.330281|12.393786|17.676944|8.884135|7.239979|1.811381|2.927506|3.291132|0.077758|0.071423|0.062303|0.053896|0.048577|0.065209|0.079478|0.115237|0.109976|0.068122|0.092006|0.065180|0.055010|0.500000| |2.067163|1.972470|1.745008|1.648116|1.721234|1.941765|2.105359|3.305131|2.889485|5.257568|3.405512|34.535351|5.835898|5.973239|4.202628|4.895771|3.767096|3.090293|21.807914|3.510784|3.733130|3.045729|2.639601|19.302598|7.637671|14.806241|12.608560|17.674726|8.944113|5.986851|1.580793|2.577254|2.887464|0.062531|0.059221|0.052330|0.045968|0.042111|0.055297|0.065911|0.091642|0.088404|0.073945|0.123085|0.081253|0.064576|0.303510|0.500000| |2.120487|1.947736|1.716588|1.590124|1.627331|1.822126|2.019472|3.159501|2.718094|4.929871|3.151211|30.382770|4.975197|5.422904|3.877138|4.456803|3.588639|2.984136|20.892594|3.397839|3.416819|2.920581|2.661052|19.931509|6.264961|12.179121|9.248924|8.683296|17.700385|9.146570|1.476917|2.427402|2.658576|0.064084|0.061883|0.054401|0.045893|0.040708|0.050864|0.062870|0.080606|0.087264|0.072147|0.102292|0.076524|0.065996|0.172032|0.209017|0.500000| 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