Version2.4 2021-05-21T11:27:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)c2nnc(n2CCC(=O)[O-])SCC(=O)c3cc(sc3Cl)Cl C13035549 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)c2nnc(n2CCC(=O)[O-])SCC(=O)c3cc(sc3Cl)Cl C01[X(C18H14Cl2N3O3S2)] 120 C1 464 [O-]C(=O)CCn1c(SCC(=O)c2cc(sc2Cl)Cl)nnc1c1ccc(cc1)C [O-]C(=O)CCn1c(SCC(=O)c2cc(sc2Cl)Cl)nnc1c1ccc(cc1)C Cc1ccc(cc1)c2nnc(SCC(=O)c3cc(Cl)sc3Cl)n2CCC([O-])=O InChIKey=BENADDSCGCLQFC-UHFFFAOYSA-M InChI=1S/C18H15Cl2N3O3S2/c1-10-2-4-11(5-3-10)17-21-22-18(23(17)7-6-15(25)26)27-9-13(24)12-8-14(19)28-16(12)20/h2-5,8H,6-7,9H2,1H3,(H,25,26)/p-1 InChI=1/C18H15Cl2N3O3S2/c1-10-2-4-11(5-3-10)17-21-22-18(23(17)7-6-15(25)26)27-9-13(24)12-8-14(19)28-16(12)20/h2-5,8H,6-7,9H2,1H3,(H,25,26)/p-1/fC18H14Cl2N3O3S2/q-1 Cc1ccc(cc1)c2nnc(n2CCC(=O)[O-])SCC(=O)c3cc(sc3Cl)Cl C01[X(C18H14Cl2N3O3S2)] 120 C01 464 [O-]C(=O)CCn1c(SCC(=O)c2cc(sc2Cl)Cl)nnc1c1ccc(cc1)C O=[C]([O])CC[N]1[C]([N][N][C]1[C]1[CH][CH][C]([CH][CH]1)C)SCC(=O)[C]1[CH]=C(SC=1Cl)Cl C[C]1[CH][CH][C]([CH][CH]1)[C]2[N][N][C](SCC(=O)c3cc(Cl)sc3Cl)N2CCC([O])=O InChIKey=XLWWBOMVWYEAGF-UHFFFAOYSA-N InChI=1S/C18H14Cl2N3O3S2/c1-10-2-4-11(5-3-10)17-21-22-18(23(17)7-6-15(25)26)27-9-13(24)12-8-14(19)28-16(12)20/h2-5,8H,6-7,9H2,1H3 InChI=1/C18H14Cl2N3O3S2/c1-10-2-4-11(5-3-10)17-21-22-18(23(17)7-6-15(25)26)27-9-13(24)12-8-14(19)28-16(12)20/h2-5,8H,6-7,9H2,1H3 2976.5616166432 -2791.7020509 1-A 23665.2065 117 347 464 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.80914 -104.80243 -91.96094 -91.88566 -20.51350 -20.31351 -20.30920 -15.53281 -15.47916 -15.47332 -11.30386 -11.29834 -11.29176 -11.23105 -11.22515 -11.22178 -11.20732 -11.20617 -11.15730 -11.15551 -11.15549 -11.15427 -11.14882 -11.14358 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19.1076 7.1025 89.9743 3.7439 0.8259 1.5280 7.8761 11.8848 7.9482 19.1506 8.5993 139.4810 10.2121 307.0914 2.0433 7.2961 31.8396 24.2064 296.1114 4.5450 3.3593 3.6303 62.0712 133.3937 69.7540 25.0469 51.2650 9.0563 19.0307 778.3902 168.1134 69.0045 23.7934 42.1571 19.5678 33.3882 59.9999 27.0720 0.3493 40.0852 23.4730 0.6151 20.7000 33.7848 0.9413 0.2895 0.8700 0.7396 0.7914 3.7596 0.7164 2.9538 0.5208 1.6372 0.2368 1.9438 0.8188 0.6899 0.0872 2.2581 1.0525 2.9845 0.5554 0.3754 1.2963 0.4427 0.5285 1.8654 1.1538 0.0421 0.9263 9.4541 1.3592 7.0285 3.7827 1.8292 0.8623 0.3755 1.3229 2.0115 1.6475 1.8346 0.8635 0.6193 1.5767 9.5274 1.9004 9.3414 1.6926 6.2451 2.1588 22.3036 1.2321 0.0955 3.3675 3.8538 27.1825 35.3145 8.5578 2.1001 4.4747 1.6841 1.8555 11.2992 0.7138 5.9671 7.5574 5.0074 2.3505 0.5061 3.8727 5.1875 16.2199 4.9948 0.8499 26.0776 13.9814 2.0805 16.7839 14.5129 8.3627 0.2488 9.1471 25.6408 1.9480 3.3982 4.9301 8.1442 19.9746 2.9660 14.6653 16.4356 9.6116 13.7869 27.1923 15.2192 129.4879 6.5105 104.4893 19.7647 23.8231 42.4409 121.1258 1.9508 34.0160 211.3550 27.6333 60.9357 416.3394 1.6203 13.7364 237.5995 57.8822 126.2972 53.6979 57.9897 81.8253 67.8492 27.7523 117.9918 90.4214 25.9791 114.6516 70.1640 80.1971 0.7476 0.7497 0.7500 0.7383 0.7493 0.7271 0.7329 0.5312 0.6841 0.7408 0.7498 0.7259 0.7324 0.7277 0.2932 0.7498 0.7491 0.5808 0.2270 0.2526 0.4261 0.6820 0.7125 0.7479 0.7445 0.4551 0.3523 0.5672 0.5019 0.6178 0.5580 0.2121 0.7500 0.4085 0.7497 0.7483 0.7448 0.4733 0.6702 0.6674 0.4797 0.5962 0.7468 0.7262 0.2998 0.3798 0.2776 0.7381 0.7078 0.6883 0.7368 0.1001 0.1804 0.5440 0.4693 0.7490 0.7172 0.7492 0.2071 0.7476 0.2325 0.6640 0.7500 0.6038 0.7492 0.5633 0.3736 0.1311 0.3877 0.3154 0.2379 0.5128 0.4943 0.5699 0.6384 0.4692 0.7066 0.7232 0.1505 0.7313 0.4443 0.6258 0.3677 0.5539 0.5278 0.6956 0.1766 0.6701 0.7486 0.2633 0.4724 0.2953 0.7221 0.1334 0.5098 0.7499 0.4769 0.3191 0.6965 0.2522 0.3055 0.6302 0.2706 0.4012 0.6415 0.2394 0.0628 0.1583 0.7500 0.3629 0.0146 0.2268 0.7463 0.7483 0.3351 0.3500 0.5770 0.1592 0.3110 0.2653 0.8555 0.8570 0.8571 0.8494 0.8567 0.8420 0.8459 0.6938 0.8124 0.8511 0.8570 0.8412 0.8455 0.8424 0.4534 0.8570 0.8566 0.7348 0.3700 0.4033 0.5975 0.8109 0.8321 0.8558 0.8536 0.6256 0.5210 0.7238 0.6684 0.7638 0.7163 0.3500 0.8571 0.5801 0.8569 0.8561 0.8537 0.6425 0.8026 0.8006 0.6484 0.7471 0.8550 0.8414 0.4613 0.5506 0.4345 0.8493 0.8289 0.8154 0.8485 0.1820 0.3057 0.7047 0.6388 0.8565 0.8353 0.8566 0.3432 0.8555 0.3772 0.7980 0.8571 0.7530 0.8566 0.7206 0.5440 0.2318 0.5588 0.4796 0.3843 0.6779 0.6616 0.7260 0.7793 0.6387 0.8281 0.8394 0.2617 0.8448 0.6152 0.7698 0.5377 0.7129 0.6909 0.8205 0.3002 0.8025 0.8562 0.4168 0.6416 0.4560 0.8386 0.2353 0.6753 0.8571 0.6458 0.4838 0.8211 0.4028 0.4680 0.7732 0.4260 0.5727 0.7816 0.3863 0.1182 0.2733 0.8571 0.5326 0.0288 0.3697 0.8547 0.8560 0.5020 0.5185 0.7318 0.2747 0.4745 0.4193 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 38 39 40 41 42 6 6 6 6 6 6 6 6 7 7 6 7 6 6 6 8 8 16 6 6 8 6 6 6 16 6 17 17 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 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 15.99491 31.97207 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 31.97207 12.00000 34.96885 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 7465.0966 37569.7244 44449.2202 0.99995 -0.00971 -0.00078 0.00971 0.99994 0.00557 0.00073 -0.00558 0.99998 1 0.01160 0.00231 0.00195 0.24176 0.04804 0.04060 15.07 16.57 37.16 43.89 48.57 49.66 79.34 93.76 97.38 116.70 123.49 134.80 170.54 182.17 183.88 217.78 231.63 272.60 291.58 332.20 362.76 407.77 445.62 479.64 489.93 509.54 527.05 534.02 567.98 586.42 625.58 650.60 669.38 706.76 775.93 788.18 809.00 815.35 876.50 957.87 972.12 981.46 1011.72 1040.51 1048.00 1064.37 1111.84 1121.62 1128.91 1151.58 1202.51 1255.63 1293.91 1315.78 1347.11 1362.62 1405.14 1415.00 1445.85 1480.56 1542.76 1565.90 1576.59 1583.79 1597.86 1619.81 1638.61 1640.99 1674.24 1688.49 1700.65 1744.85 1748.91 1795.92 1871.55 1872.07 1879.46 1894.59 1903.15 1930.45 1967.88 1993.93 2043.36 2093.01 2124.13 2148.87 2154.84 2191.57 2200.43 2232.73 2249.23 2268.42 2298.38 2345.46 2348.63 2349.37 2358.88 2398.59 2409.60 2444.51 2472.46 2528.57 2558.50 2626.17 2750.90 2887.79 4594.95 4598.69 4661.18 4677.00 4689.16 4707.60 4714.48 4758.37 4801.89 4846.98 4865.58 4901.77 4903.40 4936.12 0.318351 0.343918 0.344862 0.255145 -2791.383699 -2791.358133 -2791.357189 -2791.446906 3.009123D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE Cc1ccc(cc1)c2nnc(n2CCC(=O)[O-])SCC(=O)c3cc(sc3Cl)Cl C13035549 RHF 6-31G(d) (6D,10F) C1 453.985366 |X|Y|Z| 62.388627 139.508419 17.605388 53.511913 19 6 7 16 14 3 2 |36.858105| |12.609721|36.858105| |7.547869|13.655647|36.858105| |5.019979|7.898016|13.838554|36.858105| |4.405203|6.770390|7.887835|13.615017|36.858105| |4.995952|7.863898|6.884240|7.956601|13.722017|36.858105| |7.542194|13.780957|8.006220|6.925794|7.912310|13.696125|36.858105| |3.282182|4.436555|5.095358|7.756850|12.846388|7.488081|5.011015|36.858105| |2.919265|3.770386|4.531921|6.708847|7.841729|5.174716|3.956395|14.749315|53.358707| |2.438938|3.015528|3.444518|4.580534|5.334662|4.076103|3.210886|8.872417|19.099127|53.358707| |2.408049|2.976000|3.256091|4.208274|5.303978|4.322522|3.303175|8.923353|12.211338|20.161449|36.858105| |2.807735|3.600674|3.855732|5.103938|7.431372|6.037113|4.205568|13.921654|11.907021|11.882919|14.094265|53.358707| |2.742601|3.434174|3.437534|4.180250|5.895726|5.929548|4.220399|7.393882|7.169972|7.202432|7.551272|17.602423|36.858105| |2.584426|3.148340|3.046454|3.538912|4.778682|5.240642|3.930022|5.485981|5.818543|5.885489|5.680245|10.306556|12.465170|36.858105| |2.613041|3.087442|2.847009|3.128674|4.033734|4.848049|3.946306|4.121796|4.503154|4.414709|3.942040|6.769925|7.423245|12.207490|36.858105| |3.006705|3.580363|3.181440|3.416133|4.421662|5.774903|4.799124|4.181563|4.466259|4.213317|3.652973|6.465256|6.839607|8.073611|15.356009|73.516695| |2.287024|2.618197|2.426843|2.624020|3.234849|3.748072|3.221952|3.334362|3.826156|3.833257|3.354831|5.358140|5.300527|8.058415|15.570783|15.168666|73.516695| |1.999352|2.372792|2.518184|3.042662|3.625696|3.239115|2.622184|4.946310|6.743054|9.543682|10.792892|9.431225|5.936584|5.063148|3.672030|5.801033|5.887789|388.023441| |1.817145|2.122469|2.302312|2.759349|3.088355|2.697708|2.263683|4.064650|6.237666|9.256738|7.162708|6.510440|3.940473|3.520485|2.758718|4.497638|4.534777|74.876754|36.858105| |1.594459|1.824997|1.950526|2.268181|2.497476|2.253625|1.939233|3.097463|4.574210|6.011418|4.690639|4.871787|3.200392|2.972432|2.434399|3.956464|4.118506|49.332537|12.596887|36.858105| |1.536732|1.748898|1.842157|2.116949|2.352239|2.170971|1.875277|2.862817|4.066680|5.131207|4.213759|4.600184|3.185316|3.010029|2.499886|4.017820|4.295135|46.811811|8.013671|16.011434|73.516695| |1.472148|1.665202|1.789796|2.055625|2.201578|1.984683|1.740941|2.654388|4.000705|5.035668|3.659488|3.969369|2.602676|2.443238|2.058641|3.396573|3.504495|32.688701|7.469858|12.687497|14.384780|36.858105| |1.498910|1.695011|1.847335|2.127723|2.232381|1.981147|1.747811|2.681527|4.186588|5.219199|3.541937|3.854870|2.459444|2.294794|1.939324|3.240686|3.273552|28.454006|6.433123|7.326957|9.220062|13.155277|36.858105| |1.371124|1.531160|1.662128|1.882504|1.948007|1.748454|1.566824|2.275165|3.503124|4.162812|2.841687|3.221420|2.097573|1.979599|1.709220|2.873706|2.908966|22.281794|4.441244|5.092860|7.244376|8.208367|14.254047|36.858105| |1.250185|1.384672|1.482017|1.657935|1.728733|1.581465|1.425758|1.991406|2.972465|3.476881|2.474226|2.867355|1.926170|1.840660|1.612932|2.699525|2.781299|20.149814|3.749212|4.714678|7.354936|7.386772|7.436372|11.009390|388.023441| |1.334209|1.491096|1.588806|1.794856|1.908418|1.748160|1.554922|2.240290|3.310419|3.990974|2.933677|3.324403|2.244320|2.139107|1.847187|3.055025|3.186474|25.644695|4.965522|7.510045|11.643453|14.076422|8.245816|7.763739|78.370664|36.858105| |1.249556|1.386775|1.457769|1.628333|1.743255|1.627610|1.456000|2.014908|2.892559|3.408280|2.592695|3.029456|2.118721|2.048712|1.801816|2.964222|3.155743|23.135919|3.957492|5.752428|11.234875|6.860991|4.774896|4.627039|46.079615|11.130207|448.794386| |1.330568|1.473671|1.609809|1.804954|1.828097|1.637813|1.487317|2.090725|3.243199|3.703884|2.468344|2.874272|1.867643|1.766287|1.544457|2.625621|2.623949|18.305275|3.405721|3.576893|5.344406|4.772277|6.952432|11.082452|45.280213|4.603148|26.616871|448.794386| |17.527821|8.833372|6.690618|4.594219|3.951716|4.289215|5.886579|3.038239|3.727559|3.148998|2.280610|3.577861|2.569740|2.380187|2.404915|4.906724|3.763118|13.600092|1.749846|1.543542|2.646505|1.430735|1.457885|1.338249|8.691800|1.300640|9.789526|10.452074|0.500000| |17.577076|8.841193|5.565972|4.172299|3.946122|4.737109|7.237197|3.023960|3.624334|3.092576|2.282529|3.633208|2.686554|2.588675|2.699516|5.602631|4.227531|13.709414|1.735933|1.535473|2.651573|1.413575|1.428427|1.308785|8.551963|1.287105|9.751594|10.152672|0.301685|0.500000| |17.528516|8.832379|6.720601|4.599707|3.947451|4.278152|5.860822|3.039734|3.790870|3.175134|2.268804|3.526617|2.490769|2.381347|2.379893|4.747793|3.757530|13.454627|1.746557|1.536755|2.622382|1.430756|1.466634|1.348063|8.717475|1.299166|9.736278|10.584746|0.302222|0.301567|0.500000| |6.999868|8.884281|17.678918|8.972117|5.627303|4.954911|5.669347|4.160262|5.370589|4.206450|2.871513|4.440639|2.914238|2.609842|2.452585|4.802095|3.793661|16.187697|2.134570|1.827914|3.059777|1.701214|1.771759|1.609395|10.186399|1.518730|11.160996|12.670011|0.189459|0.140323|0.191143|0.500000| |4.095273|5.630522|8.949369|17.755542|8.921624|5.663823|4.982360|7.282646|10.364739|6.831968|4.302626|6.595378|3.808708|3.210708|2.792515|5.277649|4.242780|21.977945|2.914745|2.372049|3.874678|2.174360|2.290505|2.021954|12.472650|1.885102|13.540404|15.695948|0.108174|0.096000|0.108404|0.216569|0.500000| |4.111673|5.659149|4.962753|5.618406|8.788853|17.752565|9.039302|6.720477|6.367010|5.380099|4.442793|8.708361|7.305381|6.944212|6.645289|14.819631|8.440210|24.471118|2.757731|2.320524|4.031253|2.015396|1.980298|1.743022|11.325288|1.779331|13.439073|12.961802|0.100093|0.114004|0.099699|0.107639|0.123547|0.500000| |6.957314|8.916469|5.663628|4.979273|5.656020|8.982617|17.711989|4.087234|4.508167|3.818352|2.935308|4.990298|3.881363|3.794581|4.082679|9.161967|6.003084|17.224366|2.083010|1.813597|3.151093|1.629663|1.623770|1.464086|9.571211|1.468231|11.149975|11.141232|0.152009|0.221008|0.150952|0.124131|0.108021|0.222000|0.500000| |3.091320|3.938927|3.828351|4.561310|6.561462|7.250001|5.037834|6.963050|6.574820|6.137052|5.741214|12.498369|17.729210|8.881396|7.340827|14.670193|8.992818|32.383151|3.314792|2.760133|4.876019|2.310610|2.212220|1.916039|12.540588|2.020611|15.372982|13.907360|0.080604|0.084505|0.076101|0.088418|0.110896|0.257216|0.128431|0.500000| |2.432655|2.954519|2.983713|3.553673|4.621843|4.538981|3.491629|5.736628|6.197270|6.669522|7.109250|12.562551|17.586969|8.785412|6.224788|10.038288|8.676903|48.003821|4.194659|3.477084|6.315217|2.760297|2.547528|2.164017|14.304764|2.383898|18.296034|15.242604|0.064457|0.066298|0.061667|0.072118|0.092918|0.146294|0.090768|0.304996|0.500000| |2.259576|2.687017|2.640824|3.046484|3.905308|4.078949|3.222550|4.620825|5.284809|5.682808|5.552127|8.658274|8.765974|17.585023|8.718570|10.464547|13.578408|40.516134|3.811991|3.281984|6.046498|2.639725|2.425240|2.081372|13.908934|2.312214|17.972960|14.683248|0.058358|0.062765|0.058593|0.064227|0.079052|0.138719|0.086859|0.175421|0.220969|0.500000| |2.746646|3.391564|3.282645|3.839067|5.281033|5.826499|4.271271|5.968851|6.319386|6.143357|5.588174|10.033082|8.881810|17.503281|8.892526|12.186353|11.761398|32.829871|3.423644|2.853942|5.021141|2.391687|2.289850|1.979947|12.942062|2.087579|15.833635|14.338197|0.068995|0.076098|0.071076|0.077408|0.095732|0.213696|0.112987|0.198949|0.175440|0.303104|0.500000| 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