Version2.4 2021-05-03T19:08:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 03-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccsc1CN2CC(=O)N(C2=S)c3cccc(c3C)Cl C03028482 RHF 6-31G(d) (6D,7F) Cc1ccsc1CN2CC(=O)N(C2=S)c3cccc(c3C)Cl C01[X(C16H15Cl1N2O1S2)] 105 C1 372 O=C1CN(C(=S)N1c1cccc(c1C)Cl)Cc1sccc1C O=C1CN(C(=S)N1c1cccc(c1C)Cl)Cc1sccc1C Cc1ccsc1CN2CC(=O)N(C2=S)c3cccc(Cl)c3C InChIKey=LSYHDZHHQIPTAM-UHFFFAOYSA-N InChI=1S/C16H15ClN2OS2/c1-10-6-7-22-14(10)8-18-9-15(20)19(16(18)21)13-5-3-4-12(17)11(13)2/h3-7H,8-9H2,1-2H3 InChI=1/C16H15ClN2OS2/c1-10-6-7-22-14(10)8-18-9-15(20)19(16(18)21)13-5-3-4-12(17)11(13)2/h3-7H,8-9H2,1-2H3 Cc1ccsc1CN2CC(=O)N(C2=S)c3cccc(c3C)Cl C01[X(C16H15Cl1N2O1S2)] 105 C01 372 O=C1CN(C(=S)N1c1cccc(c1C)Cl)Cc1sccc1C O=C1C[N]([C](S)N1[C]1[CH][CH][CH][C]([C]1C)Cl)CC1=[C]([CH]=[CH]S1)C C[C]1[C](Cl)[CH][CH][CH][C]1N2[C](S)N(CC2=O)Cc3sccc3C InChIKey=MLJUJONZZMGRTR-UHFFFAOYSA-N InChI=1S/C16H16ClN2OS2/c1-10-6-7-22-14(10)8-18-9-15(20)19(16(18)21)13-5-3-4-12(17)11(13)2/h3-7,21H,8-9H2,1-2H3 InChI=1/C16H16ClN2OS2/c1-10-6-7-22-14(10)8-18-9-15(20)19(16(18)21)13-5-3-4-12(17)11(13)2/h3-7,21H,8-9H2,1-2H3 2172.9479788274 -2052.9126458 1-A 10056.8588 91 281 372 |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| -104.82643 -91.98003 -91.89300 -20.57094 -15.64243 -15.63546 -11.39462 -11.38795 -11.30463 -11.30389 -11.29924 -11.29364 -11.27413 -11.27333 -11.26926 -11.25762 -11.25370 -11.25111 -11.24695 -11.24574 -11.23346 -11.23105 -10.55981 -8.99040 -8.90442 -8.02918 -8.02589 -8.02585 -6.67302 -6.67204 -6.67039 -6.58790 -6.58483 -6.58385 -1.44620 -1.37625 -1.26888 -1.19839 -1.18979 -1.12334 -1.07853 -1.06727 -1.05302 -1.03849 -1.00987 -0.97305 -0.95067 -0.93637 -0.91818 -0.87449 -0.83409 -0.82407 -0.78741 -0.77903 -0.73743 -0.71802 -0.70935 -0.68772 -0.68210 -0.67890 -0.67292 -0.64864 -0.64032 -0.61772 -0.60526 -0.59396 -0.59223 -0.58881 -0.58651 -0.57496 -0.56985 -0.56260 -0.54206 -0.53311 -0.52853 -0.52638 -0.52142 -0.51826 -0.51435 -0.50931 -0.47786 -0.47217 -0.45586 -0.45206 -0.41248 -0.35534 -0.35067 -0.34232 -0.33904 -0.33067 -0.32647 |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|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.10724 0.12040 0.12157 0.12907 0.16343 0.19035 0.19852 0.20470 0.21127 0.24698 0.25198 0.25293 0.25934 0.26326 0.27053 0.28182 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0.8177 0.7804 0.4407 0.8352 0.5840 0.7295 0.2516 0.4130 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 6 6 6 6 16 6 6 7 6 6 8 7 6 16 6 6 6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 3555.1189 16469.6768 17109.1313 0.99991 0.01352 -0.00193 -0.01355 0.99981 -0.01409 0.00174 0.01411 0.99990 1 0.02436 0.00526 0.00506 0.50765 0.10958 0.10548 22.23 29.18 41.08 63.04 95.25 105.44 161.29 168.85 194.06 202.99 210.12 270.95 277.74 331.28 341.94 358.32 405.59 425.09 460.24 477.38 553.68 566.72 613.10 650.01 755.60 776.14 806.16 807.50 832.59 852.08 905.09 927.84 930.52 982.54 991.05 1046.27 1076.87 1134.95 1164.87 1172.12 1211.77 1246.05 1278.65 1299.61 1364.58 1388.65 1495.09 1496.57 1533.94 1547.69 1591.71 1599.29 1614.53 1624.27 1664.84 1678.62 1680.39 1702.64 1748.73 1759.24 1813.24 1834.99 1872.70 1886.25 1894.75 1913.03 1952.71 1969.52 1997.69 2031.60 2139.17 2184.90 2217.23 2228.52 2257.23 2265.15 2316.09 2322.97 2335.60 2339.36 2350.04 2353.51 2361.95 2371.06 2376.97 2386.93 2555.54 2579.07 2591.63 2947.88 4611.44 4642.86 4649.00 4658.90 4683.71 4732.45 4741.79 4764.27 4792.35 4817.78 4864.55 4876.73 4888.46 4903.41 4954.14 0.302341 0.322174 0.323118 0.250063 -2052.610304 -2052.590472 -2052.589528 -2052.662582 2.450243D-04 MUNgauss RevisionA2.1 retrievium 03-May-2021 DUDE Cc1ccsc1CN2CC(=O)N(C2=S)c3cccc(c3C)Cl C03028482 RHF 6-31G(d) (6D,10F) C1 350.031435 |X|Y|Z| 35.581127 88.877883 29.859022 45.536851 17 6 7 16 14 2 1 |36.858105| |12.649065|36.858105| |7.386282|13.206830|36.858105| |5.091941|8.177943|14.189244|36.858105| |4.714349|7.423506|7.490395|11.065599|388.023441| |7.474218|14.097253|8.231409|7.681934|77.841044|36.858105| |5.987947|7.390888|5.030922|4.822637|48.164394|12.633003|36.858105| |5.349648|5.830133|4.235742|4.005918|36.479396|7.714581|13.076922|53.358707| |4.362173|4.962427|3.999506|3.964397|35.897759|6.248837|7.512712|17.942801|36.858105| |3.683027|3.811842|3.177661|3.077349|25.699703|4.330079|5.131626|11.259829|12.628850|36.858105| |3.103279|3.207731|2.803523|2.750990|22.301577|3.532895|3.941535|7.489838|7.867940|16.085469|73.516695| |3.858617|3.744541|3.022286|2.845891|23.422501|4.165333|5.277471|11.810782|8.262602|13.776674|14.754757|53.358707| |4.733190|4.550073|3.446947|3.193575|26.989899|5.256362|7.665793|19.376683|8.235871|8.311950|9.868221|18.746049|36.858105| |4.443614|3.962713|3.050490|2.783273|22.653999|4.314442|5.942858|9.612856|4.844653|4.900831|6.825085|9.603826|11.465031|388.023441| |3.189536|3.001315|2.510498|2.361152|18.788917|3.206285|3.858294|7.242089|5.159408|7.716051|11.793023|18.103410|7.610255|42.776290|36.858105| |2.670231|2.568155|2.193491|2.104195|16.917088|2.785134|3.367824|5.917816|4.250706|5.803563|9.607899|10.765265|5.745964|36.246457|13.771806|36.858105| |2.309432|2.199348|1.916677|1.837081|14.456035|2.334427|2.727429|4.532718|3.275555|4.206153|7.401489|7.040916|4.153714|28.525856|7.960638|13.808524|36.858105| |2.279807|2.128038|1.866950|1.768425|13.600629|2.202910|2.504634|4.111484|2.975104|3.774121|6.749884|6.198528|3.716486|26.002361|6.922580|7.985193|13.777841|36.858105| |2.582006|2.359694|2.054031|1.915938|14.545422|2.399331|2.694407|4.500656|3.251045|4.193313|7.417279|7.025474|4.118450|28.199526|8.060375|6.944749|7.975999|13.794152|36.858105| |3.127830|2.839127|2.411078|2.227829|17.064682|2.898742|3.302992|5.834218|4.188103|5.737390|9.589256|10.589862|5.625779|35.437533|13.683812|7.841196|6.767361|7.828050|13.675978|36.858105| |3.651352|3.187278|2.700486|2.428020|18.002873|3.112606|3.381762|5.866460|4.217932|5.361764|8.861308|8.849597|5.280390|32.852478|7.478687|4.981277|4.406421|4.997321|7.538963|12.629346|36.858105| |2.356392|2.125059|1.889596|1.749800|12.923252|2.103392|2.278320|3.650548|2.648116|3.214907|5.778478|5.014934|3.164272|22.252102|4.775675|4.242548|4.788194|7.098958|10.899623|6.998284|6.252294|448.794386| |17.533714|8.880679|6.518240|4.610485|29.478944|5.919573|4.934354|6.678794|4.294783|3.780782|5.772425|5.307388|4.492847|29.032884|3.274724|2.687809|2.342313|2.353546|2.721649|3.324316|4.092643|20.280440|0.500000| |17.616038|8.806324|5.470943|4.241909|30.686700|7.004310|6.819456|8.483160|4.623839|3.990689|5.813944|6.049778|5.864308|41.561487|3.636681|3.008946|2.567933|2.518362|2.858007|3.516201|4.035939|20.481497|0.301893|0.500000| |17.549814|8.895432|6.713157|4.669483|29.340169|5.809321|4.784038|5.698318|3.511034|3.049951|4.691032|4.364478|3.840816|27.274144|2.755916|2.364611|2.087130|2.073059|2.324557|2.735411|3.150612|17.388102|0.302505|0.301841|0.500000| |6.682519|8.586030|17.731517|8.930862|37.812618|5.731641|4.015808|4.827985|3.384190|2.822743|4.517903|3.692622|3.028477|19.573600|2.315036|2.026370|1.796807|1.772052|1.957950|2.271762|2.578840|14.740779|0.177782|0.135911|0.187273|0.500000| |4.040176|5.659776|8.776084|17.788361|55.362640|5.403228|3.837006|4.506216|3.359460|2.700699|4.400219|3.385585|2.725132|17.127786|2.107846|1.901885|1.680328|1.622382|1.747176|2.002847|2.171063|12.938453|0.105215|0.095800|0.106803|0.204095|0.500000| |4.532529|5.586443|4.311203|4.454444|48.270272|8.915480|17.552687|12.493243|6.655645|4.660537|6.584953|6.324191|6.191452|35.855501|3.517326|3.218876|2.621115|2.365997|2.483234|2.968113|2.946881|16.840122|0.107707|0.137707|0.107272|0.097175|0.101985|0.500000| |6.267876|6.687818|4.559823|4.185101|37.550590|8.891784|17.689654|12.637896|5.611709|4.397107|6.152074|6.663596|7.439972|50.827471|3.771757|3.318156|2.724685|2.517515|2.705366|3.280582|3.348924|18.461184|0.137059|0.220629|0.144347|0.105287|0.094681|0.303795|0.500000| |4.727772|5.618884|4.663141|4.600074|39.619469|6.689567|6.578488|12.292609|17.602919|8.878620|12.160291|8.488055|6.208492|29.289654|4.348824|3.573012|2.881006|2.703607|3.004664|3.816582|4.100096|20.411099|0.134035|0.130758|0.104075|0.108503|0.106977|0.157113|0.139225|0.500000| |3.676687|4.305978|3.653966|3.824845|36.706854|5.605833|6.698264|12.289448|17.556880|8.892118|12.110315|8.549888|6.273870|29.602351|4.382397|3.909029|3.062658|2.730704|2.886386|3.551100|3.463205|19.041611|0.098747|0.106682|0.085376|0.085864|0.092042|0.192222|0.139268|0.300559|0.500000| |2.609964|2.573522|2.200234|2.142961|17.634426|2.865330|3.549788|6.177612|4.439797|5.776119|9.351286|9.999031|5.779691|35.750443|8.963174|17.742435|8.911235|5.660401|4.991374|5.619569|4.077469|27.486028|0.071688|0.081469|0.064291|0.055914|0.053812|0.097336|0.096127|0.100576|0.118606|0.500000| |2.078147|2.000758|1.762333|1.704882|13.448263|2.133719|2.482370|4.007739|2.904282|3.579712|6.359984|5.708504|3.545721|24.833318|5.654131|8.923792|17.737302|8.925341|5.663360|4.898446|3.529594|31.742581|0.058072|0.063700|0.052715|0.045945|0.043608|0.067506|0.068979|0.071295|0.077465|0.214060|0.500000| |2.041059|1.907997|1.695444|1.610410|12.278724|1.962265|2.199433|3.515761|2.550610|3.125767|5.653838|4.933037|3.082851|21.997636|4.980585|5.661064|8.897624|17.751221|8.957800|5.611905|4.093740|54.806988|0.058506|0.062004|0.052219|0.045019|0.041346|0.058142|0.061618|0.065335|0.065924|0.124096|0.214110|0.500000| |3.658905|3.072842|2.609068|2.315428|16.894176|2.932718|3.156066|5.206867|3.587134|4.240643|6.950828|7.013128|4.654291|32.146159|5.842950|4.281595|3.965736|4.606121|6.752225|8.891809|17.586187|52.202829|0.114039|0.113409|0.089896|0.070221|0.057665|0.076294|0.089463|0.097610|0.083613|0.099301|0.090353|0.108954|0.500000| |4.469686|3.866633|3.178551|2.815105|20.940788|3.751204|4.052907|7.324801|5.218776|6.456360|9.888694|10.477168|6.462154|36.611018|7.148513|4.708801|3.939725|4.154191|5.566534|8.846030|17.650452|37.095981|0.142287|0.137938|0.102550|0.083146|0.068732|0.094920|0.109505|0.143595|0.112793|0.112498|0.089817|0.095892|0.302422|0.500000| |3.255054|2.910626|2.548098|2.311338|16.877380|2.823291|2.974988|5.030236|3.816313|4.819529|8.632997|7.104597|4.239294|26.186915|5.869180|4.290693|3.961631|4.585523|6.697222|8.882660|17.574769|51.445994|0.102845|0.096070|0.079163|0.068390|0.058153|0.073252|0.080534|0.106424|0.088990|0.099577|0.090264|0.108374|0.302284|0.301715|0.500000| 2051.444920 -9195.006215 3105.466997 -187.766502 -4225.860799 2172.948135 -2052.912664 2.000715 407AFFFFFFFFFFF2 4375F1AE908D195E 42FEDDCB57FBEB6B 41631377FFFFFFFF BCF4000000000001 42C115AA56440302