Version2.4 2021-05-07T07:55:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 17-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1nc(no1)CSCC(=O)OCCCc2c(cccc2Cl)F C66745528 RHF 6-31G(d) (6D,7F) Cc1nc(no1)CSCC(=O)OCCCc2c(cccc2Cl)F C01[X(C15H16Cl1F1N2O3S1)] 111 C1 385 O=C(CSCc1noc(n1)C)OCCCc1c(F)cccc1Cl O=C(CSCc1noc(n1)C)OCCCc1c(F)cccc1Cl Cc1onc(CSCC(=O)OCCCc2c(F)cccc2Cl)n1 InChIKey=VLTGLLGXRAINIK-UHFFFAOYSA-N InChI=1S/C15H16ClFN2O3S/c1-10-18-14(19-22-10)8-23-9-15(20)21-7-3-4-11-12(16)5-2-6-13(11)17/h2,5-6H,3-4,7-9H2,1H3 InChI=1/C15H16ClFN2O3S/c1-10-18-14(19-22-10)8-23-9-15(20)21-7-3-4-11-12(16)5-2-6-13(11)17/h2,5-6H,3-4,7-9H2,1H3 Cc1nc(no1)CSCC(=O)OCCCc2c(cccc2Cl)F C01[X(C15H16Cl1F1N2O3S1)] 111 C01 385 O=C(CSCc1noc(n1)C)OCCCc1c(F)cccc1Cl O=C(CSC[C]1=NOC(=[N]1)C)OCCC[C]1[C]([CH][CH][CH][C]1Cl)F Cc1onc(CSCC(=O)OCCC[C]2[C](F)[CH][CH][CH][C]2Cl)n1 InChIKey=VLTGLLGXRAINIK-UHFFFAOYSA-N InChI=1S/C15H16ClFN2O3S/c1-10-18-14(19-22-10)8-23-9-15(20)21-7-3-4-11-12(16)5-2-6-13(11)17/h2,5-6H,3-4,7-9H2,1H3 InChI=1/C15H16ClFN2O3S/c1-10-18-14(19-22-10)8-23-9-15(20)21-7-3-4-11-12(16)5-2-6-13(11)17/h2,5-6H,3-4,7-9H2,1H3 1976.0710789940 -1867.2381317 1-A 21368.9276 93 292 385 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83690 -91.94624 -26.32484 -20.66655 -20.61449 -20.55860 -15.62789 -15.57045 -11.38992 -11.36038 -11.34026 -11.31855 -11.31679 -11.29249 -11.27709 -11.27696 -11.26863 -11.26128 -11.25526 -11.25457 -11.25315 -11.24656 -11.23684 -10.57025 -8.95609 -8.03962 -8.03631 -8.03628 -6.63881 -6.63751 -6.63507 -1.64220 -1.54811 -1.48241 -1.37776 -1.26594 -1.21042 -1.19180 -1.13300 -1.10738 -1.09287 -1.05009 -1.02384 -1.01674 -1.00826 -0.95413 -0.88450 -0.85645 -0.85191 -0.83753 -0.82390 -0.80589 -0.78071 -0.74545 -0.72479 -0.71520 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358.05542 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 7.7841 15.0792 23.4252 24.4703 39.4066 49.2098 52.5193 75.1332 87.0355 90.3251 97.7082 123.9955 127.0408 144.5524 193.1746 206.1561 238.1026 247.7963 266.6095 289.9030 303.3241 332.1377 354.4877 403.5822 418.8925 443.1627 451.7831 486.9468 535.5820 585.1687 603.5191 636.9280 641.0693 675.1277 704.6295 731.1672 756.5120 784.8583 811.3527 814.9467 852.9470 865.4287 884.5349 897.1836 920.6264 923.0517 983.1646 989.7842 1016.2165 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3.0629 6.0898 3.7093 2.3777 4.5672 2.0480 1.6382 3.7689 2.3405 1.9273 1.1833 2.2684 1.1690 1.5671 2.3588 1.6160 2.2052 1.3555 1.6130 1.1355 3.0788 1.0942 1.9397 1.5330 2.2036 1.7590 1.5026 1.1550 1.0460 1.1085 2.8277 1.2133 2.6865 1.1520 1.1042 1.0929 9.6121 6.2809 7.0156 9.3002 12.2577 1.0610 1.0377 1.0593 1.0612 1.0598 1.0597 1.1041 1.1061 1.1063 1.1027 1.1078 1.1104 1.1037 1.0897 1.0943 1.0977 0.0002 0.0010 0.0022 0.0034 0.0040 0.0102 0.0097 0.0174 0.0101 0.0160 0.0097 0.0513 0.0217 0.0797 0.0704 0.1474 0.2240 0.1589 0.1768 0.2426 0.2197 0.3999 0.2410 0.6452 0.6590 0.4191 0.7178 0.8530 0.8676 1.0192 0.9376 1.2427 0.6006 1.2698 1.7803 1.5561 1.7557 2.0031 0.4983 0.9535 2.4753 2.0270 0.7566 1.7412 1.2513 1.4565 1.5332 0.9753 0.8363 1.2026 3.4789 2.3747 1.4597 1.2994 2.2769 4.6404 2.8535 1.9062 3.6940 1.6649 1.3514 3.1135 2.0862 1.8486 1.1590 2.2651 1.1824 1.6274 2.5148 1.7948 2.5436 1.6003 1.9224 1.3904 3.7929 1.3630 2.5900 2.1209 3.0902 2.5582 2.2324 1.7709 1.6149 1.7140 4.3847 1.8948 4.2229 1.8355 1.7781 1.7974 17.6314 11.7274 13.5294 18.5800 29.4780 6.5149 6.3848 6.5489 6.5946 6.5895 6.6232 6.9297 7.0328 7.0610 7.0568 7.1503 7.1726 7.2583 7.3477 7.4749 7.5255 0.2680 0.4799 0.3661 0.7418 5.2404 0.3755 0.0625 0.1716 1.9910 1.1329 0.1695 0.5045 0.4039 0.5759 7.0875 0.9413 2.3893 3.5230 2.3522 6.7734 2.3192 10.1044 5.0605 11.6766 5.7011 0.3409 6.9480 2.5732 5.5346 3.0525 2.2370 1.8433 9.0953 3.3159 3.7417 1.3565 11.4230 13.3347 1.5826 7.6392 19.9450 5.2680 51.6847 14.1108 4.3389 10.2873 63.3260 14.5514 0.8389 6.7612 10.5022 39.4181 3.1883 8.1471 8.8622 5.5615 49.6250 13.4330 2.0628 8.2021 5.0553 5.3240 8.3308 6.3401 15.1178 0.9551 0.5124 11.1498 815.1937 11.7463 39.3475 8.0714 2.7504 0.4997 63.0403 1.3431 309.2752 55.0408 54.5914 40.6274 3.5959 65.2880 7.2560 21.2548 17.1454 21.7453 78.2042 8.3584 3.1866 5.0456 71.9734 59.1574 27.2134 141.0640 287.8171 9.8177 8.0692 20.7479 7.8384 15.5824 37.2554 4.3141 4.4747 3.6242 7.2169 3.8878 48.2541 4.4403 5.9975 3.9157 6.5838 0.9683 1.4747 1.0802 0.4710 1.8315 0.3953 3.6127 0.1522 0.3698 0.3583 0.7178 1.0984 0.4810 0.9353 0.0665 0.5853 0.9409 1.7083 1.4410 1.1486 2.1122 1.5666 0.5319 2.0542 3.0917 0.4897 4.6744 0.7115 1.6397 1.7749 2.2923 0.2522 0.8742 7.0000 11.7926 1.6054 1.8522 7.5413 0.6693 0.4274 15.2714 14.1125 1.9217 2.2131 7.7005 13.5248 2.0858 2.6824 1.0706 1.0862 4.8019 6.5452 2.6352 2.0254 2.1897 2.5803 30.8602 8.2371 8.9406 11.6138 0.4586 25.1186 10.9127 0.8060 13.4861 1.7199 7.3958 4.5798 1.0842 5.8068 6.2862 1.0205 3.0715 5.5042 11.0267 21.4423 0.9470 8.5359 11.3822 9.5852 6.1836 4.6113 16.5971 10.8767 0.6212 22.4854 1.7519 30.0453 0.7860 8.2029 19.4165 9.4130 30.2896 7.0519 4.0218 65.7013 150.5913 72.5922 19.2979 69.9748 80.0721 72.6704 54.9738 3.9493 89.6313 42.7113 23.9823 56.7525 71.7672 83.6204 189.0496 0.7498 0.7500 0.7469 0.7470 0.7481 0.7497 0.7355 0.7497 0.7230 0.7090 0.7076 0.1700 0.3494 0.4401 0.7251 0.2041 0.7429 0.7359 0.5926 0.6692 0.7495 0.7459 0.4625 0.1361 0.4337 0.7010 0.3906 0.4534 0.3288 0.7114 0.1507 0.4922 0.7491 0.2145 0.2002 0.7406 0.7215 0.4789 0.5954 0.6597 0.1267 0.7443 0.4357 0.0309 0.2329 0.3121 0.3055 0.7204 0.7478 0.7391 0.1347 0.1809 0.7438 0.6217 0.1905 0.5662 0.3260 0.2495 0.2221 0.0971 0.7489 0.2218 0.7475 0.3804 0.6774 0.1844 0.7447 0.3072 0.7464 0.2460 0.2068 0.3011 0.6782 0.7484 0.7441 0.7498 0.4363 0.3377 0.7099 0.7461 0.7031 0.7098 0.7498 0.7133 0.7497 0.6411 0.4786 0.6086 0.7405 0.7101 0.1455 0.6859 0.6411 0.4249 0.7344 0.0900 0.0287 0.0637 0.1826 0.0790 0.0816 0.7203 0.7499 0.6980 0.7486 0.7137 0.7500 0.7392 0.6478 0.6016 0.1107 0.8570 0.8571 0.8551 0.8552 0.8559 0.8569 0.8476 0.8569 0.8392 0.8297 0.8288 0.2905 0.5179 0.6112 0.8407 0.3390 0.8525 0.8478 0.7442 0.8019 0.8568 0.8545 0.6325 0.2396 0.6050 0.8243 0.5618 0.6240 0.4949 0.8314 0.2619 0.6597 0.8566 0.3533 0.3336 0.8510 0.8382 0.6476 0.7464 0.7949 0.2248 0.8534 0.6069 0.0600 0.3778 0.4757 0.4680 0.8375 0.8557 0.8500 0.2374 0.3064 0.8531 0.7667 0.3200 0.7230 0.4917 0.3994 0.3635 0.1770 0.8565 0.3630 0.8555 0.5512 0.8077 0.3114 0.8537 0.4700 0.8548 0.3949 0.3427 0.4628 0.8083 0.8561 0.8533 0.8570 0.6075 0.5049 0.8303 0.8546 0.8257 0.8303 0.8570 0.8326 0.8570 0.7813 0.6474 0.7566 0.8509 0.8305 0.2541 0.8137 0.7813 0.5964 0.8468 0.1651 0.0557 0.1198 0.3088 0.1464 0.1509 0.8374 0.8571 0.8221 0.8562 0.8330 0.8571 0.8501 0.7862 0.7512 0.1993 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 6 6 7 6 7 8 6 16 6 6 8 8 6 6 6 6 6 6 6 6 6 17 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 15.99491 12.00000 31.97207 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 18.99840 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 1.00783 2597.1421 38488.5429 39418.7205 1.00000 0.00158 0.00167 -0.00158 0.99999 0.00413 -0.00166 -0.00413 0.99999 1 0.03335 0.00225 0.00220 0.69489 0.04689 0.04578 11.20 21.70 33.70 35.21 56.70 70.80 75.56 108.10 125.22 129.96 140.58 178.40 182.78 207.98 277.94 296.61 342.58 356.52 383.59 417.11 436.42 477.87 510.03 580.66 602.69 637.61 650.02 700.61 770.58 841.93 868.33 916.40 922.36 971.36 1013.80 1051.99 1088.45 1129.24 1167.36 1172.53 1227.20 1245.16 1272.65 1290.85 1324.58 1328.07 1414.55 1424.08 1462.11 1478.69 1481.02 1521.09 1585.23 1589.10 1616.11 1636.24 1644.03 1678.33 1685.75 1690.07 1702.48 1703.69 1769.68 1835.76 1855.04 1873.07 1885.19 1910.14 1935.41 1975.40 2013.12 2036.67 2046.33 2074.17 2080.48 2092.00 2165.96 2204.76 2219.74 2260.50 2284.73 2321.04 2328.98 2330.83 2334.12 2342.44 2350.06 2366.01 2378.61 2403.85 2538.65 2561.28 2603.01 2649.39 2906.78 4644.73 4649.58 4660.54 4672.70 4673.95 4686.03 4695.93 4726.48 4735.37 4741.85 4762.04 4763.93 4806.93 4867.34 4898.92 4908.00 0.319517 0.341478 0.342422 0.260617 -1866.918615 -1866.896654 -1866.895710 -1866.977514 2.743720D-04 MUNgauss RevisionA2.1 retrievium 07-May-2021 DUDE Cc1nc(no1)CSCC(=O)OCCCc2c(cccc2Cl)F C66745528 RHF 6-31G(d) (6D,10F) C1 358.055420 |X|Y|Z| 31.837052 24.062672 140.628225 47.582771 19 6 7 8 16 14 2 2 1 |36.858105| |12.803682|36.858105| |7.642676|14.897783|53.358707| |5.394618|9.250777|18.922311|36.858105| |5.333608|8.811559|11.655735|14.903050|53.358707| |7.914038|14.514222|11.986721|9.139570|18.861350|73.516695| |3.860283|5.436425|10.277658|12.761846|10.675463|9.580480|36.858105| |3.372699|4.354519|7.782805|6.979693|7.086463|7.374020|10.456206|388.023441| |2.608949|3.190238|5.329963|4.648222|5.227675|5.560259|6.995476|74.852479|36.858105| |2.281191|2.679485|4.316048|3.540534|4.156873|4.641290|4.617970|49.355104|12.605073|36.858105| |2.292624|2.652902|4.225744|3.360253|3.976363|4.549561|4.116054|46.047015|7.932630|16.070325|73.516695| |1.999444|2.309724|3.641838|2.967434|3.577393|4.037593|3.775653|34.465149|8.186448|14.409025|15.268659|73.516695| |1.784152|2.015072|3.111761|2.472373|3.038940|3.516284|2.982771|26.599385|5.193051|8.112413|12.724652|23.756419|36.858105| |1.602783|1.794957|2.737879|2.172854|2.710140|3.153260|2.588515|21.506140|4.079461|5.272729|8.180765|14.283741|12.557094|36.858105| |1.445492|1.594187|2.398411|1.874744|2.364505|2.797115|2.167058|17.829516|3.136485|3.922782|6.620340|9.038998|7.559034|12.408194|36.858105| |1.322076|1.449494|2.162419|1.687792|2.148436|2.553750|1.931539|15.340357|2.648149|3.108904|5.189412|6.905693|4.918721|7.520195|12.593876|36.858105| |1.275797|1.390301|2.074028|1.603851|2.035134|2.434958|1.825212|14.286937|2.434251|2.786342|4.652272|6.040138|4.073344|5.701225|7.580777|13.732182|36.858105| |1.182536|1.282046|1.898622|1.465451|1.873388|2.252173|1.651380|12.670442|2.119783|2.354335|3.937909|4.961906|3.183723|4.163684|5.003442|7.805862|13.852693|36.858105| |1.133961|1.229533|1.809291|1.403890|1.811064|2.175828|1.574919|11.993744|1.993297|2.192023|3.669758|4.579082|2.899458|3.731644|4.406056|6.774471|8.039539|13.768326|36.858105| |1.163291|1.266816|1.862174|1.455515|1.885329|2.254317|1.637427|12.556591|2.098851|2.329837|3.900250|4.904142|3.147218|4.110523|4.954361|7.827079|6.973895|7.947252|13.781996|36.858105| |1.252759|1.371958|2.028685|1.591885|2.051107|2.438717|1.807702|14.136225|2.404780|2.748778|4.595419|5.942752|4.002155|5.570071|7.410863|13.696895|8.112599|6.907698|7.971545|13.753172|36.858105| |1.276552|1.403431|2.064117|1.634678|2.127100|2.518355|1.851297|14.571742|2.460013|2.821094|4.761057|5.986456|3.992272|5.072858|6.076742|6.993033|4.787843|4.229667|4.789857|7.099933|10.904839|448.794386| |1.325548|1.441558|2.164170|1.658633|2.083769|2.501202|1.889993|14.908339|2.535051|2.922564|4.905865|6.285370|4.238359|5.587383|6.873235|8.174878|14.295098|8.208005|5.325115|4.687323|5.340710|30.257310|97.533100| |17.580045|8.986270|8.143526|4.665429|6.569960|12.515874|3.460887|20.978745|2.373443|2.077157|3.674175|3.288442|1.655953|1.505607|1.361598|1.255473|1.215619|1.133193|1.089366|1.115290|1.194523|9.754422|2.834437|0.500000| |17.579845|8.992636|8.162080|4.671504|6.567871|12.484451|3.464699|22.561262|2.459726|2.191393|3.968157|3.412630|1.730149|1.550734|1.408175|1.286323|1.236806|1.146527|1.102594|1.134518|1.222629|10.059364|2.882571|0.301608|0.500000| |17.644037|9.035821|9.820032|4.862285|6.077270|10.293765|3.691216|23.728140|2.596750|2.294087|4.122467|3.572812|1.800682|1.614348|1.459206|1.332374|1.291857|1.195616|1.140732|1.165394|1.255269|10.198992|3.039942|0.299098|0.299313|0.500000| |3.386504|4.596727|7.681673|9.057189|10.270542|8.815235|17.621052|56.030289|6.683286|4.438800|6.865906|6.702277|2.964724|2.618319|2.179682|1.957897|1.836739|1.668723|1.605758|1.680969|1.853642|15.399465|4.224683|0.086793|0.086208|0.088275|0.500000| |3.664055|4.919614|9.362855|9.040111|8.227906|8.244626|17.591768|56.154386|6.560985|4.398226|6.836056|6.632161|2.942811|2.597532|2.166794|1.945966|1.862437|1.688673|1.599089|1.646751|1.808542|14.621886|4.377129|0.093110|0.089364|0.100298|0.299976|0.500000| |2.475174|3.032508|4.905467|4.446251|5.271201|5.481063|6.599936|55.981740|17.579313|9.005965|11.012590|13.204849|4.858658|4.034374|3.086921|2.653599|2.410520|2.118469|2.022435|2.153730|2.463126|20.623575|5.520227|0.063383|0.065160|0.067278|0.204197|0.165752|0.500000| |2.557731|3.095608|5.223482|4.417455|4.898892|5.302333|6.606724|56.000792|17.579691|9.003577|10.990698|13.241328|4.862744|4.041168|3.091066|2.656967|2.498822|2.182878|2.029740|2.105055|2.387365|19.061291|5.942698|0.065285|0.065981|0.071577|0.170169|0.200110|0.302953|0.500000| |1.790166|2.002526|3.102065|2.411732|2.937309|3.445124|2.865804|25.863335|4.752260|7.269327|12.862160|16.519647|17.608914|8.796349|6.838036|4.540216|3.974624|3.097464|2.755818|2.909794|3.608829|27.871152|9.883531|0.045991|0.048213|0.050689|0.077211|0.079376|0.117389|0.127379|0.500000| |1.760098|1.984115|3.029729|2.415679|3.011424|3.491484|2.865172|25.842990|4.754384|7.268775|12.853993|16.519580|17.609762|8.798228|6.823874|4.538872|3.654365|2.927367|2.743652|3.050469|3.900621|33.711246|8.252760|0.045290|0.047857|0.049058|0.079788|0.076674|0.127507|0.117510|0.302173|0.500000| |1.586577|1.785820|2.708054|2.180296|2.751239|3.175480|2.606015|21.159603|4.043897|4.944924|7.494131|13.054969|8.923126|17.563001|8.807691|6.872693|5.091860|3.974781|3.766988|4.332938|5.897104|46.873847|10.431841|0.041565|0.042672|0.044042|0.074872|0.072052|0.117286|0.109586|0.173618|0.212145|0.500000| |1.608853|1.799733|2.760196|2.178309|2.695536|3.141567|2.607905|21.180243|4.045710|4.947957|7.496960|13.070115|8.923112|17.558286|8.824110|6.871145|6.080169|4.432768|3.797691|3.955397|5.010867|34.055361|14.493239|0.042115|0.042933|0.045219|0.072778|0.074321|0.109377|0.117552|0.211909|0.173636|0.302848|0.500000| |1.443713|1.582152|2.384664|1.840575|2.307067|2.751049|2.112086|17.514642|3.015727|3.792204|6.596652|8.371751|6.925626|8.845784|17.587808|8.976984|7.233527|4.777667|4.004120|4.216118|5.650938|37.293259|17.703132|0.037696|0.039064|0.040747|0.058182|0.058992|0.080304|0.083406|0.205423|0.169344|0.173444|0.212388|0.500000| |1.428013|1.572996|2.351313|1.841722|2.341386|2.773835|2.110603|17.510781|3.014597|3.794414|6.610310|8.367825|6.946246|8.824603|17.600694|8.933762|5.697817|4.205298|3.953696|4.660613|6.982126|56.291102|11.449575|0.037307|0.038884|0.039897|0.059202|0.057817|0.083217|0.080376|0.170869|0.205576|0.210294|0.173412|0.304073|0.500000| 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