Version2.4 2021-06-07T01:54:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nnc(s3)SCc4ccc(cc4)C)[O-])C(=O)c5ccco5 C39835236 RHF 6-31G(d) (6D,7F) CCc1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nnc(s3)SCc4ccc(cc4)C)[O-])C(=O)c5ccco5 C01[X(C27H22N3O4S2)] 168 C1 592 CCc1ccc(cc1)[C@@H]1N(c2nnc(s2)SCc2ccc(cc2)C)C(=O)C(=C1C(=O)c1ccco1)[O-] CCc1ccc(cc1)[C@@H]1N(c2nnc(s2)SCc2ccc(cc2)C)C(=O)C(=C1C(=O)c1ccco1)[O-] CCc1ccc(cc1)[C@@H]2N(C(=O)C(=C2C(=O)c3occc3)[O-])c4sc(SCc5ccc(C)cc5)nn4 InChIKey=LQNURWFUXAVYGY-QFIPXVFZSA-M InChI=1S/C27H23N3O4S2/c1-3-17-10-12-19(13-11-17)22-21(23(31)20-5-4-14-34-20)24(32)25(33)30(22)26-28-29-27(36-26)35-15-18-8-6-16(2)7-9-18/h4-14,22,32H,3,15H2,1-2H3/p-1/t22-/m0/s1 InChI=1/C27H23N3O4S2/c1-3-17-10-12-19(13-11-17)22-21(23(31)20-5-4-14-34-20)24(32)25(33)30(22)26-28-29-27(36-26)35-15-18-8-6-16(2)7-9-18/h4-14,22,32H,3,15H2,1-2H3/p-1/t22-/m0/s1/fC27H22N3O4S2/h32h/q-1 CCc1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nnc(s3)SCc4ccc(cc4)C)[O-])C(=O)c5ccco5 C01[X(C27H22N3O4S2)] 168 C01 592 CCc1ccc(cc1)[C@@H]1N(c2nnc(s2)SCc2ccc(cc2)C)C(=O)C(=C1C(=O)c1ccco1)[O-] CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]1N([C]2[N]N=C(S2)SC[C]2[CH][CH][C]([CH][CH]2)C)C(=O)[C]([C]1[C](=O)C1=[CH][CH]=CO1)=O CC[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C](C(=O)C(=O)N2[C]3[N]N=C(SC[C]4[CH][CH][C](C)[CH][CH]4)S3)C(=O)c5occc5 InChIKey=RGFPYZDHYATASX-QFIPXVFZSA-N InChI=1S/C27H22N3O4S2/c1-3-17-10-12-19(13-11-17)22-21(23(31)20-5-4-14-34-20)24(32)25(33)30(22)26-28-29-27(36-26)35-15-18-8-6-16(2)7-9-18/h4-14,22H,3,15H2,1-2H3/t22-/m0/s1 InChI=1/C27H22N3O4S2/c1-3-17-10-12-19(13-11-17)22-21(23(31)20-5-4-14-34-20)24(32)25(33)30(22)26-28-29-27(36-26)35-15-18-8-6-16(2)7-9-18/h4-14,22H,3,15H2,1-2H3/t22-/m0/s1 3937.9537213604 -2293.0706276 1-A 27995.8811 135 457 592 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0.503493 0.400348 -2292.599119 -2292.568079 -2292.567135 -2292.670280 3.459500D-04 MUNgauss RevisionA2.1 retrievium 07-Jun-2021 DUDE CCc1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nnc(s3)SCc4ccc(cc4)C)[O-])C(=O)c5ccco5 C39835236 RHF 6-31G(d) (6D,10F) C1 516.105175 |X|Y|Z| 65.101949 46.158238 147.060503 76.169263 30 6 7 8 16 24 3 1 2 |36.858105| |12.422100|36.858105| |7.499912|12.581788|36.858105| |5.628822|7.535292|13.732430|36.858105| |4.146097|5.003702|7.889061|13.741018|36.858105| |3.727723|4.397095|6.758779|7.889191|13.739969|36.858105| |4.161436|5.005015|7.885083|6.918880|8.008456|13.701044|36.858105| |5.670616|7.532107|13.697343|8.008515|6.923469|7.891340|13.772886|36.858105| |2.890147|3.248456|4.378751|4.983589|7.497699|12.434608|7.481277|4.982864|36.858105| |2.706413|3.030143|3.970066|4.788187|7.336911|8.934904|5.601263|4.194007|17.661471|0.500000| |2.529600|2.858410|3.671882|3.879209|5.063842|7.389032|6.265296|4.347669|12.519532|0.241518|36.858105| |2.335090|2.552125|3.163621|3.226178|3.967740|5.444477|5.196074|3.792819|7.863790|0.165884|13.509789|36.858105| |2.440407|2.584068|3.207405|3.318612|4.119153|5.546027|5.098670|3.775127|7.985374|0.170130|8.106181|12.396784|36.858105| |2.264416|2.336525|2.806761|2.861831|3.396877|4.262520|4.100678|3.249964|5.402664|0.126510|5.421372|7.723206|15.937063|73.516695| |2.743410|2.924842|3.770678|4.113538|5.527056|7.711458|6.016793|4.309946|12.865431|0.255063|8.175944|8.111486|13.852854|14.914088|53.358707| |2.762953|2.840575|3.566974|3.993422|5.180548|6.086228|4.849060|3.841550|7.624440|0.196597|5.229622|5.199592|7.895889|12.077026|19.020970|36.858105| |2.886693|2.962006|3.710111|4.431450|5.855095|5.918644|4.475050|3.740172|6.621295|0.197091|4.449693|4.107144|5.317633|8.311239|11.150946|14.912262|53.358707| |2.715010|2.679117|3.185910|3.699374|4.403397|4.264001|3.531369|3.140149|4.494013|0.131600|3.392712|3.262732|4.132496|7.020651|7.386099|8.627011|18.932720|53.358707| |2.515785|2.442345|2.848600|3.148931|3.630851|3.709845|3.247544|2.893029|3.974328|0.111081|3.171528|3.211625|4.218232|7.682797|6.975741|8.046899|11.777653|20.456582|36.858105| |2.458060|2.428505|2.881993|3.071241|3.609722|4.045270|3.646462|3.098410|4.608975|0.120184|3.789969|4.125720|6.146565|12.336383|9.457053|10.863458|10.153336|10.181908|10.935482|388.023441| |2.218609|2.104818|2.351761|2.540519|2.782576|2.787341|2.544510|2.358308|2.905496|0.081375|2.459026|2.514606|3.122457|5.863399|4.766467|4.633338|6.647717|9.641815|10.800256|44.372755|388.023441| |2.223658|2.105196|2.317060|2.565594|2.760156|2.630119|2.364962|2.241432|2.673284|0.077133|2.245291|2.217672|2.634383|4.740866|4.113751|3.852083|6.094567|8.980240|6.934002|30.531433|74.122779|36.858105| |1.976348|1.856573|1.995483|2.167960|2.280991|2.183732|2.007855|1.931233|2.207839|0.063262|1.910199|1.900506|2.208802|4.015824|3.340167|2.976483|4.501264|5.904095|4.632252|23.767026|49.602716|12.625989|36.858105| |2.005920|1.848662|1.949867|2.085839|2.143105|2.046353|1.917444|1.877815|2.026227|0.057327|1.768044|1.760459|2.025243|3.684120|3.034466|2.646719|3.940588|4.951455|3.861132|20.990444|38.447359|7.553838|13.715757|36.858105| |1.783526|1.647859|1.717435|1.819211|1.856557|1.781602|1.685467|1.658720|1.768096|0.049958|1.569754|1.568270|1.778562|3.245153|2.621492|2.230750|3.263832|3.933675|3.053870|17.580885|28.769737|5.015168|7.896187|13.761885|36.858105| |1.601559|1.500879|1.570057|1.667163|1.716487|1.655809|1.560313|1.524112|1.665919|0.047358|1.492736|1.494822|1.685423|3.081918|2.464124|2.079583|3.024809|3.599873|2.792283|16.364494|25.924862|4.406442|6.768705|7.889283|13.711792|36.858105| |1.587467|1.506024|1.594700|1.709508|1.786438|1.727586|1.609149|1.553380|1.764159|0.050589|1.576589|1.579048|1.788748|3.272117|2.622573|2.231805|3.262373|3.928989|3.053901|17.615304|28.784574|5.015018|7.896120|6.914966|8.000443|13.711692|36.858105| |1.738080|1.654569|1.775414|1.924870|2.037153|1.965611|1.807179|1.728795|2.020303|0.058287|1.777832|1.775755|2.040330|3.723742|3.036142|2.648482|3.938017|4.942110|3.861199|21.049151|38.482967|7.553345|13.715652|7.995567|6.915065|7.889363|13.762018|36.858105| |1.444077|1.355510|1.405143|1.480163|1.514026|1.464893|1.391770|1.366238|1.471597|0.041723|1.335294|1.339106|1.491511|2.727382|2.157272|1.787304|2.571503|2.975623|2.292039|13.929162|20.283771|3.265215|4.404156|5.009418|7.543075|12.605458|7.543045|5.009441|36.858105| |2.101047|2.276726|2.729277|2.725078|3.202439|4.126865|4.161732|3.247615|5.263320|0.121556|7.869631|15.777185|8.031989|11.786904|7.475520|4.037154|4.492153|3.750651|2.769091|25.007010|16.045500|1.987630|1.734969|1.617529|1.456739|1.395838|1.470343|1.636226|1.260763|73.516695| |2.370399|2.741168|3.426762|3.583630|4.429672|5.740029|5.197943|3.953724|7.245970|0.176537|13.319646|7.642842|5.101388|6.973885|6.959718|3.817209|4.743463|3.797111|2.596221|21.027343|14.900012|1.961702|1.698977|1.584373|1.422377|1.358987|1.430164|1.595162|1.226891|11.071805|36.858105| |2.154397|2.468348|2.972694|3.007881|3.514449|4.347483|4.269612|3.439841|5.083917|0.126527|8.100123|6.551926|4.352955|6.302168|5.554755|3.178806|3.937158|3.267220|2.280098|18.530628|13.424927|1.761850|1.548037|1.452571|1.315678|1.261615|1.323415|1.463009|1.147216|11.332283|15.697741|73.516695| |2.402498|2.842797|3.534798|3.861916|4.757669|5.473800|4.677375|3.815560|6.141352|0.172739|7.468698|4.940284|3.915247|5.604567|5.781653|3.430432|4.550979|3.679618|2.448955|18.849218|14.208451|1.927807|1.672968|1.561120|1.403395|1.341849|1.411711|1.572598|1.212998|7.454686|12.658644|14.827710|36.858105| |2.241758|2.669942|3.176339|3.389995|3.871134|4.165107|3.806242|3.342617|4.317089|0.121835|4.990659|3.775677|3.092177|4.621434|4.458588|2.771594|3.730281|3.130108|2.100186|15.897497|12.519318|1.718588|1.513799|1.423706|1.291463|1.238110|1.296619|1.430625|1.127882|6.075766|7.432236|11.942386|14.161868|36.858105| |2.234852|2.666916|3.118381|3.460183|3.880183|3.840162|3.401725|3.104886|3.854218|0.114695|4.023112|3.135606|2.726261|4.142531|4.052476|2.624800|3.661930|3.112206|2.055400|15.083228|12.348945|1.732361|1.528267|1.436447|1.303847|1.251175|1.311041|1.446088|1.140023|5.013491|5.140342|8.061197|8.553928|13.273481|36.858105| |2.389055|2.836454|3.416231|4.024540|4.786753|4.531523|3.726530|3.328749|4.608968|0.146777|4.447624|3.359188|3.008937|4.511733|4.668981|3.050009|4.372468|3.637941|2.345933|16.961693|13.842851|1.958193|1.703338|1.587115|1.427946|1.367593|1.440618|1.604579|1.236337|5.186787|5.270086|7.626659|8.764371|8.617556|14.206594|36.858105| |2.507974|2.958629|3.725553|4.393862|5.752468|5.971863|4.579094|3.797350|6.655679|0.219256|6.406635|4.372212|3.811123|5.484567|6.059776|3.749071|5.244884|4.164121|2.680017|19.918498|15.352368|2.124688|1.822092|1.686898|1.505841|1.438320|1.520346|1.707376|1.292129|6.432538|7.606301|9.620862|14.090294|8.646987|8.639536|14.234109|73.516695| |17.553162|8.771607|6.800154|5.004890|3.953739|3.762561|4.388784|5.997968|2.941538|0.074987|2.595144|2.444490|2.581906|4.300125|3.897399|2.875118|3.983544|3.749053|2.608116|18.523946|16.339254|2.245253|1.994874|2.029347|1.802248|1.614756|1.598396|1.750324|1.454773|3.924726|2.395183|3.891936|2.366429|2.187374|2.140128|2.277503|4.325588|0.500000| |17.519106|8.756034|5.470955|4.406855|3.401850|3.093661|3.410681|4.426780|2.488975|0.065429|2.225836|2.071745|2.146633|3.577374|3.229175|2.389624|3.389619|3.237503|2.225733|15.419256|14.287810|2.029512|1.836355|1.881586|1.694464|1.524366|1.500912|1.626211|1.386849|3.361453|2.117366|3.469310|2.155921|2.046337|2.051771|2.164928|3.976249|0.300841|0.500000| |17.552106|8.772898|6.801552|5.928382|4.363676|3.762304|3.970819|5.045316|2.941687|0.077787|2.510418|2.312882|2.462792|4.072718|3.841988|2.927930|4.282525|4.103050|2.750638|18.500929|17.269027|2.483243|2.189037|2.229346|1.959698|1.743448|1.725289|1.900656|1.559222|3.670321|2.324279|3.718704|2.369415|2.191318|2.210817|2.406659|4.492291|0.302079|0.300748|0.500000| |8.859416|17.530073|8.907800|7.144207|4.723938|3.957530|4.212965|5.661984|3.014089|0.080353|2.657904|2.350473|2.363976|3.802660|3.651500|2.626139|3.801341|3.467955|2.297180|15.953030|14.215977|2.040520|1.809523|1.800356|1.611917|1.473431|1.479262|1.620748|1.334511|3.740982|2.597358|4.161156|2.774757|2.655893|2.732241|2.909554|5.226008|0.173102|0.212892|0.210926|0.500000| |8.859294|17.530377|8.907304|5.681384|4.218897|3.958256|4.719506|7.112427|3.014167|0.077301|2.758636|2.488213|2.468143|3.984691|3.698877|2.588173|3.588961|3.247552|2.212736|15.968079|13.686878|1.902980|1.695800|1.690601|1.521335|1.393720|1.397396|1.525039|1.267632|4.009837|2.697033|4.406976|2.770258|2.649175|2.603053|2.690803|4.970486|0.210892|0.212905|0.173112|0.303977|0.500000| |5.501392|6.983066|8.915946|17.676177|8.935409|5.632023|4.972673|5.668238|4.077226|0.114114|3.268958|2.770388|2.857994|4.475662|4.736923|3.497230|5.446643|4.769443|2.956586|19.778040|17.435556|2.559972|2.181363|2.109663|1.844295|1.687714|1.724999|1.936076|1.500277|4.239241|3.087493|4.695361|3.401930|3.085434|3.273255|3.816212|7.006293|0.128146|0.124451|0.170823|0.214264|0.143990|0.500000| |3.540432|4.088648|5.633789|8.934146|17.738816|8.948778|5.678812|4.979959|6.987809|0.226000|4.705404|3.706656|3.891539|5.768342|7.182852|5.223137|8.804745|6.544406|3.781232|25.582214|20.496703|2.939747|2.401748|2.221133|1.917159|1.783370|1.874557|2.155584|1.565806|5.354358|4.167329|5.881408|4.647242|3.790246|3.965851|5.193056|10.909679|0.093042|0.083298|0.106002|0.112204|0.097236|0.216494|0.500000| |3.551270|4.090406|5.631806|4.977102|5.676854|8.922534|17.728615|8.948952|6.958073|0.140932|6.921311|6.260123|5.792272|8.204068|8.268219|4.631902|5.488068|4.412724|3.089154|25.895940|17.407392|2.225539|1.908057|1.821653|1.612485|1.500850|1.549277|1.731904|1.344566|8.979334|5.570506|8.459252|4.544318|3.705706|3.188758|3.389657|7.429626|0.106521|0.083498|0.093352|0.097153|0.112171|0.107881|0.124585|0.500000| |5.570091|6.983841|8.904694|5.669886|4.975276|5.632324|8.950260|17.678911|4.075550|0.096434|3.798124|3.475884|3.418329|5.389279|5.029852|3.315981|4.317414|3.741211|2.599656|20.020737|15.475506|2.053134|1.797228|1.764301|1.573012|1.446241|1.465193|1.615923|1.305511|5.498042|3.536287|5.717158|3.347368|3.024191|2.780444|2.891703|5.745706|0.174558|0.125487|0.129682|0.143402|0.212523|0.124251|0.107932|0.216988|0.500000| |2.503009|2.338933|2.568229|2.868183|3.036140|2.824922|2.538109|2.440205|2.783475|0.079996|2.302414|2.243503|2.649299|4.690775|4.213578|3.939939|6.446809|9.499172|6.629119|29.645717|56.576043|17.647793|8.843878|7.093491|4.706721|3.947458|4.203104|5.648164|3.019391|3.549752|2.014433|3.199658|1.994533|1.778818|1.801111|2.043511|3.930300|0.069771|0.063035|0.079217|0.063007|0.057960|0.080309|0.089575|0.065318|0.061665|0.500000| |2.132156|2.058700|2.286501|2.574945|2.823325|2.672963|2.355149|2.207169|2.772114|0.081928|2.318059|2.266306|2.673331|4.748982|4.215971|3.943051|6.438314|9.450174|6.623859|29.747546|56.572762|17.645855|8.843683|5.649982|4.203811|3.947364|4.705478|7.089432|3.019341|3.594874|2.030629|3.225353|2.012204|1.788846|1.815306|2.071285|3.991085|0.059264|0.054044|0.065792|0.055879|0.051736|0.071634|0.085613|0.061448|0.055767|0.303391|0.500000| |2.223400|2.014243|2.112958|2.248344|2.280647|2.166353|2.044539|2.023169|2.107683|0.059134|1.826743|1.813848|2.090736|3.788055|3.152724|2.754084|4.109997|5.148784|3.983835|21.680333|37.882610|7.007287|8.920419|17.702615|8.936809|5.630432|4.972661|5.667932|4.091212|2.951744|1.632857|2.655631|1.608048|1.465000|1.476137|1.630780|3.086349|0.062676|0.057788|0.069393|0.054231|0.050857|0.063223|0.065002|0.053641|0.052818|0.212659|0.143417|0.500000| |1.772398|1.622554|1.671312|1.753256|1.767949|1.696205|1.621421|1.611338|1.667263|0.046827|1.488594|1.487307|1.675046|3.053478|2.456320|2.064854|2.998773|3.540442|2.733188|16.154230|24.728103|4.096371|5.635279|8.946602|17.693977|8.912105|5.667318|4.972064|6.991773|2.465637|1.355464|2.237624|1.338005|1.237218|1.248397|1.359787|2.540131|0.049804|0.047152|0.054008|0.044090|0.041725|0.049475|0.050300|0.043118|0.042722|0.111902|0.096951|0.216697|0.500000| |1.465245|1.400645|1.482624|1.587303|1.663287|1.615101|1.504989|1.448980|1.661372|0.047766|1.499061|1.503855|1.690343|3.093952|2.457913|2.066354|2.996754|3.534340|2.733235|16.202096|24.745046|4.096231|5.635243|4.972016|5.667317|8.912047|17.694014|8.946608|6.991713|2.503298|1.367579|2.259284|1.350968|1.245357|1.259750|1.379522|2.579880|0.040935|0.038593|0.043939|0.038304|0.036276|0.044454|0.048551|0.040420|0.038047|0.096931|0.111864|0.107828|0.124265|0.500000| |1.691204|1.630214|1.765453|1.926808|2.068300|2.004656|1.824784|1.726731|2.095817|0.061057|1.846167|1.844083|2.120687|3.866117|3.156080|2.757632|4.104770|5.130031|3.983968|21.796397|37.943825|7.006467|8.920226|5.667890|4.972699|5.630494|8.937023|17.702430|4.091247|3.016959|1.654142|2.692018|1.630670|1.478548|1.494983|1.665111|3.158381|0.047243|0.043814|0.051119|0.044409|0.041812|0.053635|0.061355|0.048696|0.044664|0.143343|0.212408|0.124356|0.107828|0.216703|0.500000| |1.414042|1.329935|1.372470|1.449768|1.476654|1.419138|1.346117|1.326475|1.420451|0.040426|1.289295|1.284990|1.420993|2.579965|2.062001|1.699084|2.461087|2.826088|2.139297|13.015030|18.410689|3.027170|3.958806|4.442928|6.254564|8.836125|6.253808|4.442675|17.522493|2.149648|1.191327|1.980509|1.185198|1.106457|1.123911|1.218440|2.250061|0.039325|0.037866|0.042459|0.036577|0.034528|0.041080|0.042550|0.036008|0.035181|0.079190|0.079197|0.103762|0.167861|0.167826|0.103755|0.500000| |1.358478|1.283704|1.335295|1.405141|1.445365|1.407294|1.336854|1.305676|1.425263|0.040433|1.301593|1.310795|1.457450|2.675623|2.093207|1.726255|2.464580|2.831007|2.193374|13.514721|19.303037|3.015811|3.942108|4.195766|5.639591|8.833375|7.083524|4.699224|17.564466|2.203123|1.197364|1.996307|1.180905|1.098693|1.108278|1.199306|2.229977|0.038081|0.036217|0.040510|0.035079|0.033475|0.039406|0.041546|0.036044|0.034700|0.076370|0.078921|0.096774|0.143107|0.212490|0.111724|0.302093|0.500000| |1.441667|1.344329|1.385513|1.447908|1.471897|1.428296|1.367994|1.349582|1.426793|0.040193|1.298757|1.306244|1.453392|2.664744|2.092820|1.725911|2.465047|2.832303|2.193396|13.503531|19.300250|3.015832|3.942110|4.699054|7.083027|8.833381|5.639832|4.195892|17.564417|2.192412|1.193987|1.990100|1.177301|1.096372|1.105056|1.193875|2.219220|0.040494|0.038602|0.043143|0.036666|0.035008|0.040695|0.041980|0.036782|0.036000|0.078931|0.076370|0.111718|0.212460|0.143116|0.096778|0.302094|0.301676|0.500000| |2.108005|2.492752|2.896146|2.984734|3.304327|3.604894|3.467829|3.100186|3.712014|0.101661|4.436566|3.557817|2.874095|4.367504|4.009827|2.500198|3.318058|2.828387|1.927151|14.718063|11.632245|1.587019|1.410163|1.333036|1.215964|1.167354|1.218642|1.336568|1.068626|5.967664|6.559828|12.455406|8.878188|17.831076|8.427721|5.858309|10.486134|0.057552|0.053948|0.056672|0.068475|0.070039|0.075704|0.088478|0.096721|0.080265|0.045487|0.045623|0.038091|0.032464|0.032582|0.038283|0.029105|0.028966|0.028932|0.500000| |2.097488|2.489018|2.813683|3.078109|3.313763|3.217871|2.928577|2.759276|3.178422|0.093811|3.287754|2.674303|2.364507|3.663255|3.478156|2.300116|3.224364|2.801111|1.860711|13.525370|11.366427|1.607064|1.432083|1.352703|1.235504|1.188093|1.241278|1.360294|1.088247|4.363127|4.040484|6.658020|5.830264|8.439773|17.786186|8.826381|10.461401|0.055467|0.054213|0.057525|0.071864|0.067995|0.082951|0.094118|0.076585|0.069855|0.046401|0.046700|0.038567|0.032959|0.033214|0.038977|0.029898|0.029395|0.029321|0.191885|0.500000| 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