Version2.4 2021-05-06T13:18:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 08-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1csc(c1C#N)NC(=O)COc2c(cc(cc2Cl)C(=O)[O-])Cl C13423164 RHF 6-31G(d) (6D,7F) c1csc(c1C#N)NC(=O)COc2c(cc(cc2Cl)C(=O)[O-])Cl C01[X(C14H7Cl2N2O4S1)] 84 C1 371 N#Cc1ccsc1NC(=O)COc1c(Cl)cc(cc1Cl)C(=O)[O-] N#Cc1ccsc1NC(=O)COc1c(Cl)cc(cc1Cl)C(=O)[O-] [O-]C(=O)c1cc(Cl)c(OCC(=O)Nc2sccc2C#N)c(Cl)c1 InChIKey=XEPRTKFLAGEOIS-UHFFFAOYSA-M InChI=1S/C14H8Cl2N2O4S/c15-9-3-8(14(20)21)4-10(16)12(9)22-6-11(19)18-13-7(5-17)1-2-23-13/h1-4H,6H2,(H,18,19)(H,20,21)/p-1 InChI=1/C14H8Cl2N2O4S/c15-9-3-8(14(20)21)4-10(16)12(9)22-6-11(19)18-13-7(5-17)1-2-23-13/h1-4H,6H2,(H,18,19)(H,20,21)/p-1/fC14H7Cl2N2O4S/h18H/q-1 c1csc(c1C#N)NC(=O)COc2c(cc(cc2Cl)C(=O)[O-])Cl C01[X(C14H7Cl2N2O4S1)] 84 C01 371 N#Cc1ccsc1NC(=O)COc1c(Cl)cc(cc1Cl)C(=O)[O-] N#C[C]1[CH]=CS[C]1NC(=O)CO[C]1[C]([CH][C]([CH][C]1Cl)[C](=O)=O)Cl Cl[C]1[CH][C]([CH][C](Cl)[C]1OCC(=O)N[C]2SC=C[C]2C#N)[C](=O)=O InChIKey=DDXYMUVLBDFHMZ-UHFFFAOYSA-N InChI=1S/C14H7Cl2N2O4S/c15-9-3-8(14(20)21)4-10(16)12(9)22-6-11(19)18-13-7(5-17)1-2-23-13/h1-4H,6H2,(H,18,19) InChI=1/C14H7Cl2N2O4S/c15-9-3-8(14(20)21)4-10(16)12(9)22-6-11(19)18-13-7(5-17)1-2-23-13/h1-4H,6H2,(H,18,19)/f/h18H 2149.6008369196 -2259.0869725 1-A 13411.9405 94 277 371 |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| -104.73788 -104.73788 -91.94214 -20.51890 -20.50257 -20.31868 -20.31865 -15.58004 -15.52736 -11.32005 -11.29865 -11.24244 -11.23275 -11.22502 -11.22001 -11.21901 -11.21189 -11.20431 -11.20425 -11.16686 -11.13297 -11.13293 -11.11528 -10.47091 -10.47090 -8.95124 -7.94032 -7.94032 -7.93711 -7.93711 -7.93703 -7.93702 -6.63354 -6.63250 -6.63077 -1.37950 -1.34850 -1.24212 -1.21003 -1.18347 -1.13538 -1.10757 -1.10061 -1.05943 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105.1964 28.0777 13.1863 3.9067 0.5832 4.8373 2.2618 49.9232 9.7017 1.6950 2.2784 0.5510 0.9181 0.6133 1.5589 0.5995 0.2658 2.1230 0.7052 0.2658 0.0215 2.1621 1.5252 5.6051 0.7904 1.8510 0.2845 0.5394 7.6747 6.2998 6.2071 1.8314 6.7682 4.3215 4.9835 1.6564 0.5914 0.3721 1.0938 3.1966 0.1989 1.1365 5.9561 2.3035 6.4395 3.4906 7.2380 7.0632 0.6472 0.2652 2.2078 10.7414 3.4960 10.5282 14.4600 1.3052 1.8546 0.6106 3.7448 0.0024 8.8547 6.7016 8.6807 11.4076 0.1154 1.1474 0.3787 13.7475 11.1990 13.1896 8.3997 8.9275 1.7041 21.3082 20.3965 71.0501 25.6377 9.2132 60.2841 2.0455 18.8322 56.7594 1.5417 20.5263 238.8968 47.8986 22.3244 93.9436 37.5773 84.4353 169.5828 44.4913 0.7500 0.7500 0.7396 0.7500 0.7500 0.7308 0.7500 0.0663 0.7500 0.6861 0.6516 0.7500 0.7500 0.6796 0.7500 0.7001 0.7500 0.6885 0.7500 0.2760 0.0753 0.7500 0.3105 0.3019 0.1071 0.7500 0.7500 0.7500 0.7500 0.7500 0.5927 0.7164 0.7500 0.7500 0.4303 0.7500 0.7412 0.3661 0.0354 0.7500 0.7456 0.7500 0.7494 0.2562 0.3224 0.0710 0.2041 0.7500 0.7459 0.7500 0.1230 0.7417 0.4516 0.2731 0.7500 0.7165 0.7354 0.4769 0.7500 0.5114 0.0845 0.7500 0.6192 0.1027 0.7500 0.7186 0.2346 0.1352 0.2445 0.6110 0.4973 0.7500 0.1980 0.4659 0.7500 0.1649 0.2936 0.0270 0.7500 0.5112 0.7500 0.1104 0.2133 0.1411 0.8571 0.8571 0.8503 0.8571 0.8571 0.8445 0.8571 0.1243 0.8571 0.8138 0.7890 0.8571 0.8571 0.8093 0.8571 0.8236 0.8571 0.8155 0.8571 0.4326 0.1401 0.8571 0.4739 0.4638 0.1935 0.8571 0.8571 0.8571 0.8571 0.8571 0.7443 0.8348 0.8571 0.8571 0.6017 0.8571 0.8513 0.5360 0.0683 0.8571 0.8542 0.8571 0.8567 0.4078 0.4876 0.1326 0.3389 0.8571 0.8545 0.8571 0.2191 0.8517 0.6222 0.4291 0.8571 0.8348 0.8475 0.6458 0.8571 0.6767 0.1558 0.8571 0.7648 0.1862 0.8571 0.8363 0.3801 0.2382 0.3929 0.7586 0.6643 0.8571 0.3306 0.6357 0.8571 0.2830 0.4540 0.0525 0.8571 0.6765 0.8571 0.1989 0.3516 0.2473 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 6 6 16 6 6 6 7 7 6 8 6 8 6 6 6 6 6 6 17 6 8 8 17 1 1 1 1 1 1 1 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 15.99491 15.99491 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3989.0639 23062.5577 23581.2817 1.00000 0.00000 0.00048 -0.00000 1.00000 -0.00001 -0.00048 0.00001 1.00000 1 0.02171 0.00376 0.00367 0.45242 0.07825 0.07653 11.88 17.48 39.79 88.39 92.48 101.58 115.62 172.79 184.96 188.68 212.91 221.00 230.75 293.26 348.41 353.17 418.62 429.92 443.61 522.19 531.06 554.96 603.77 666.34 739.48 755.56 781.52 805.70 832.41 845.99 876.39 891.16 912.69 940.07 978.07 1044.21 1070.28 1122.68 1151.07 1173.44 1212.45 1225.54 1252.61 1280.66 1317.26 1412.69 1445.36 1485.87 1520.93 1548.51 1599.44 1633.28 1680.86 1748.66 1769.80 1771.35 1805.27 1853.77 1890.89 1903.37 2006.73 2024.55 2037.73 2171.58 2188.30 2197.58 2271.32 2322.94 2349.21 2374.26 2469.44 2517.71 2521.98 2560.09 2788.33 2913.54 3714.16 4619.27 4677.15 4907.41 4937.47 4937.62 4957.26 5518.18 0.204428 0.224443 0.225387 0.150264 -2258.882544 -2258.862529 -2258.861585 -2258.936709 2.519671D-04 MUNgauss RevisionA2.1 retrievium 06-May-2021 DUDE c1csc(c1C#N)NC(=O)COc2c(cc(cc2Cl)C(=O)[O-])Cl C13423164 RHF 6-31G(d) (6D,10F) C1 368.950359 |X|Y|Z| 35.280881 31.798102 105.619934 49.116661 15 6 7 8 16 12 1 1 1 |36.858105| |14.248863|36.858105| |7.422268|10.973544|388.023441| |8.150322|7.698495|78.309229|36.858105| |13.237956|8.268698|52.889572|13.961259|36.858105| |7.498324|5.198810|34.344140|7.773346|13.315192|36.858105| |5.294543|3.983460|26.782448|5.465740|7.415730|16.733265|53.358707| |5.209225|4.970071|49.297253|13.845032|7.845299|6.527231|7.093245|53.358707| |3.984978|4.099530|42.853078|7.771875|5.131564|4.430739|5.195508|18.766723|36.858105| |3.845865|4.241048|48.367683|6.783530|4.566684|3.772245|4.406440|11.540154|16.046756|73.516695| |3.143940|3.129109|29.011108|5.096083|3.948376|3.776643|4.752941|10.759009|12.557802|14.043429|36.858105| |2.667380|2.732159|25.157256|3.962830|3.166604|2.988158|3.794208|7.213797|8.057306|12.616632|13.745834|73.516695| |2.281287|2.302924|20.153842|3.166481|2.667340|2.603931|3.405849|5.493065|5.251575|8.367993|8.215802|24.844377|36.858105| |2.096077|2.105919|18.000105|2.806917|2.422854|2.393382|3.168548|4.719528|4.251067|6.896385|5.982890|14.134160|13.726793|36.858105| |1.836985|1.834758|15.252763|2.358636|2.093392|2.098002|2.821204|3.840739|3.286771|5.409266|4.314705|9.247796|7.888133|13.796607|36.858105| |1.737119|1.731398|14.260410|2.199433|1.969946|1.984202|2.683229|3.547075|2.993363|4.944382|3.865933|8.130553|6.797837|7.940836|13.738305|36.858105| |1.836905|1.834684|15.252078|2.358546|2.093303|2.097919|2.821105|3.840643|3.286761|5.409106|4.314736|9.247866|7.888159|6.918047|7.971763|13.738240|36.858105| |2.095963|2.105809|17.998986|2.806772|2.422722|2.393268|3.168423|4.719367|4.251050|6.896042|5.982998|14.134340|13.726804|8.020103|6.918031|7.940824|13.796672|36.858105| |2.202885|2.224309|19.061760|2.943924|2.534393|2.475115|3.244624|4.867423|4.319589|7.141889|5.469236|11.423861|7.026417|4.773383|4.228357|4.752571|7.021547|10.875550|448.794386| |1.530225|1.520506|12.265833|1.874618|1.712250|1.736998|2.370239|2.946586|2.411355|4.030057|2.956792|5.921396|4.372924|4.977376|7.457895|12.258577|7.457887|4.977378|29.072629|36.858105| |1.467256|1.457007|11.676453|1.778329|1.634006|1.659918|2.269701|2.771335|2.247569|3.771516|2.710071|5.354186|3.817984|4.595723|6.889925|8.126136|5.285390|4.016434|24.241085|15.515791|73.516695| |1.467217|1.456972|11.676166|1.778292|1.633965|1.659878|2.269650|2.771301|2.247566|3.771467|2.710077|5.354202|3.817990|4.016437|5.285398|8.126141|6.889933|4.595734|29.063158|15.515790|15.138312|73.516695| |2.203183|2.224597|19.064719|2.944298|2.534731|2.475399|3.244928|4.867810|4.319605|7.142710|5.469016|11.423542|7.026370|10.875528|7.021564|4.752584|4.228359|4.773369|28.248813|3.621511|6.436139|5.368277|448.794386| |17.761201|8.901296|37.544850|5.698814|8.606363|6.689731|6.996593|5.636367|3.288042|5.626801|2.717561|4.158299|2.044187|1.898554|1.687224|1.603489|1.687152|1.898456|15.969924|1.428131|2.442902|2.442836|15.971965|0.500000| |8.796876|17.793536|55.340289|5.418701|5.698320|4.093997|4.512619|5.344204|3.429768|6.460561|2.708587|4.327279|2.081043|1.918221|1.688094|1.598591|1.688031|1.918130|16.264504|1.415890|2.418963|2.418908|16.266441|0.202895|0.500000| |4.765538|4.273703|37.343055|9.426022|7.333020|7.461267|8.599426|25.980358|9.261125|10.853357|7.631723|8.798821|3.998200|3.486590|2.878542|2.669857|2.878481|3.486500|28.413819|2.225685|3.721336|3.721295|28.415476|0.110203|0.095924|0.500000| |3.070828|2.992905|26.691326|4.793944|3.881611|3.854227|4.962524|9.778368|8.951430|10.955722|17.537102|16.537782|7.269847|5.219163|4.068144|3.870730|4.524969|6.299897|51.113287|2.990551|4.781745|4.981144|35.578161|0.074597|0.072065|0.212712|0.500000| |3.071066|2.993091|26.693412|4.794416|3.881992|3.854607|4.962957|9.779387|8.951305|10.956311|17.537063|16.537676|7.270096|6.299886|4.525038|3.870835|4.068299|5.219438|35.580276|2.990617|4.981222|4.781859|51.109616|0.074602|0.072068|0.212738|0.300833|0.500000| |1.727401|1.722657|14.133177|2.170917|1.951315|1.962863|2.652172|3.470021|2.901812|4.822013|3.643562|7.465865|5.619183|8.888924|17.775844|8.991024|5.679867|4.980062|27.422193|7.014676|13.964587|8.647660|53.342799|0.044359|0.044261|0.072361|0.094914|0.108819|0.500000| |1.727284|1.722549|14.132210|2.170794|1.951188|1.962745|2.652031|3.469900|2.901800|4.821808|3.643598|7.465922|5.619195|4.980070|5.679872|8.991013|17.775845|8.888949|53.342486|7.014685|8.647665|13.964644|27.422207|0.044356|0.044259|0.072359|0.108819|0.094918|0.125196|0.500000| 2257.093377 -9662.128679 3198.322927 -201.975596 -4408.687970 2149.600992 -2259.086979 2.000883 4038000000000000 43E1FB6F5734727D 43689E074FAE7924 412497FFFFFFFFFB 3BE79CA100000000 4272EDBD6D731FFF