Version2.4 2021-05-26T13:42:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)Sc2cc3c(cc2[N-]S(=O)(=O)c4ccc(c(c4)F)F)n(c(=O)n3C)C C45941214 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)Sc2cc3c(cc2[N-]S(=O)(=O)c4ccc(c(c4)F)F)n(c(=O)n3C)C C01[X(C22H18F2N3O3S2)] 144 C1 524 Cc1ccc(cc1)Sc1cc2n(C)c(=O)n(c2cc1[N-]S(=O)(=O)c1ccc(c(c1)F)F)C Cc1ccc(cc1)Sc1cc2n(C)c(=O)n(c2cc1[N-]S(=O)(=O)c1ccc(c(c1)F)F)C CN1C(=O)N(C)c2cc(Sc3ccc(C)cc3)c([N-][S](=O)(=O)c4ccc(F)c(F)c4)cc12 InChIKey=CPWALYKGJLSTMC-UHFFFAOYSA-N InChI=1S/C22H18F2N3O3S2/c1-13-4-6-14(7-5-13)31-21-12-20-19(26(2)22(28)27(20)3)11-18(21)25-32(29,30)15-8-9-16(23)17(24)10-15/h4-12H,1-3H3/q-1 InChI=1/C22H18F2N3O3S2/c1-13-4-6-14(7-5-13)31-21-12-20-19(26(2)22(28)27(20)3)11-18(21)25-32(29,30)15-8-9-16(23)17(24)10-15/h4-12H,1-3H3/q-1 Cc1ccc(cc1)Sc2cc3c(cc2[N-]S(=O)(=O)c4ccc(c(c4)F)F)n(c(=O)n3C)C C01[X(C22H18F2N3O3S2)] 144 C01 524 Cc1ccc(cc1)Sc1cc2n(C)c(=O)n(c2cc1[N-]S(=O)(=O)c1ccc(c(c1)F)F)C C[C]1[CH][CH][C]([CH][CH]1)S[C]1[CH][C]2[C]([CH][C]1[N][S@]([O])(=O)[C]1[CH][CH][C]([C]([CH]1)F)F)N(C(=O)N2C)C C[C]1[CH][CH][C]([CH][CH]1)S[C]2[CH][C]3[C]([CH][C]2[N][S]([O])(=O)[C]4[CH][CH][C](F)[C](F)[CH]4)N(C)C(=O)N3C InChIKey=XKCZXSQSDWXOEV-UHFFFAOYSA-N InChI=1S/C22H18F2N3O3S2/c1-13-4-6-14(7-5-13)31-21-12-20-19(26(2)22(28)27(20)3)11-18(21)25-32(29,30)15-8-9-16(23)17(24)10-15/h4-12H,1-3H3 InChI=1/C22H18F2N3O3S2/c1-13-4-6-14(7-5-13)31-21-12-20-19(26(2)22(28)27(20)3)11-18(21)25-32(29,30)15-8-9-16(23)17(24)10-15/h4-12H,1-3H3 3552.5093487470 -2225.4074388 1-A 18109.8897 123 401 524 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.05387 -91.83483 -26.23523 -26.22995 -20.42784 -20.39747 -20.39308 -15.51243 -15.51184 -15.38900 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329.7415 348.5896 364.5077 378.4622 405.0453 415.8181 421.4198 453.1540 458.1828 477.0460 502.3227 514.9356 517.1732 528.0093 560.3286 574.1515 603.1673 626.1077 632.0653 654.4217 672.2686 682.4770 698.1705 701.2773 747.4379 768.9384 773.3566 785.4105 790.2344 800.0734 812.1091 832.7031 850.5196 851.2719 867.6710 917.1209 935.4553 958.5899 978.1910 987.9234 1005.6862 1018.7339 1031.4698 1048.8636 1066.6359 1085.7693 1093.3190 1110.4462 1112.5277 1120.4835 1145.4776 1170.7483 1182.9087 1192.3638 1204.4279 1209.7846 1214.3103 1219.4109 1245.5481 1264.3802 1268.2479 1275.6330 1290.4335 1291.9821 1313.2328 1328.3467 1330.9738 1336.9713 1367.9202 1390.7912 1393.6938 1413.1421 1421.4672 1458.2990 1459.8891 1516.8956 1555.2708 1561.6011 1564.3096 1571.3016 1587.9832 1595.6953 1616.2511 1632.6550 1640.8456 1641.9842 1642.0598 1661.4519 1669.9566 1670.3785 1675.1514 1693.8114 1757.9188 1760.6275 1808.5733 1810.1958 1819.4781 1832.4704 1931.9361 3193.4983 3202.9539 3219.2992 3242.3248 3250.5132 3263.9954 3274.4860 3336.7981 3341.4870 3345.8748 3348.5721 3367.4168 3385.7194 3392.2581 3421.7704 3422.3885 3428.0972 3434.2285 5.8551 7.4443 7.8051 1.1332 7.9696 4.7930 3.2138 5.0442 5.8645 5.1781 5.4331 3.4127 2.6897 1.2853 7.2445 1.2659 5.9691 4.3399 5.0247 6.7244 6.6337 6.0055 7.2347 6.0682 4.9585 14.9412 4.3307 5.8975 10.7909 5.3265 3.7180 8.1497 6.0730 7.6466 4.0542 3.3740 6.6525 7.2782 3.4482 7.2588 4.6901 5.7341 4.6154 9.7617 5.1395 7.1874 8.4745 5.3472 5.3492 5.9189 6.8708 8.4384 8.3734 4.6424 3.6597 7.5516 6.4569 4.3683 6.1215 6.1952 11.2166 5.2399 1.3526 1.3927 1.2575 3.2798 1.9862 1.3773 5.6468 1.3896 3.0711 1.3302 1.5572 1.3377 3.6010 2.9467 1.4221 4.6643 1.5110 3.1403 2.7028 2.8443 2.6059 2.9595 2.6717 2.4804 1.2775 1.2741 3.5221 2.8049 3.1553 1.2074 2.9756 4.7214 4.2125 2.4049 1.9088 1.5561 3.4615 3.2126 1.3224 4.5047 4.7076 2.4330 3.6009 1.2692 4.3118 2.3748 1.2620 1.7967 1.0461 1.0443 1.0440 1.0832 1.1728 1.4838 1.7483 2.2797 3.4047 5.5974 8.6711 5.3709 8.3079 6.9055 7.2832 10.8251 1.0375 1.0379 1.0364 1.1018 1.1062 1.1021 1.1067 1.0890 1.0985 1.1007 1.0911 1.0942 1.0925 1.0924 1.0927 1.0941 1.0930 1.0944 0.0003 0.0007 0.0018 0.0006 0.0052 0.0040 0.0040 0.0070 0.0259 0.0274 0.0333 0.0282 0.0260 0.0136 0.0860 0.0171 0.0958 0.0827 0.1122 0.1835 0.2160 0.2235 0.2721 0.3078 0.2540 0.8500 0.2656 0.3778 0.7726 0.4170 0.3138 0.7878 0.6187 0.8001 0.4905 0.4173 0.8920 1.0820 0.5387 1.1439 0.7704 1.0607 0.8964 2.0924 1.1870 1.6918 2.1384 1.4238 1.4680 1.6999 1.9908 2.7775 2.9170 1.6359 1.3301 2.7784 2.4352 1.6974 2.5009 2.6404 4.7890 2.3242 0.6703 0.7181 0.6808 1.8491 1.1421 0.8207 3.4528 0.8711 1.9906 0.8917 1.0816 0.9421 2.6162 2.1489 1.0519 3.6059 1.2202 2.5889 2.2640 2.4310 2.2471 2.5711 2.3407 2.2673 1.2033 1.2074 3.3768 2.7519 3.1031 1.2269 3.0935 4.9279 4.4364 2.6514 2.1754 1.7808 4.0727 3.8246 1.6569 5.6567 6.3821 3.4674 5.1737 1.8299 6.2722 3.5284 1.8933 2.7653 1.6428 1.6565 1.6584 1.7208 1.9074 2.4380 2.8741 3.7692 5.7551 10.1913 15.8364 10.3507 16.0395 13.4691 14.4094 23.8049 6.2341 6.2732 6.3285 6.8242 6.8862 6.9180 6.9914 7.1442 7.2268 7.2602 7.2086 7.3107 7.3785 7.4064 7.5378 7.5503 7.5682 7.6050 0.4450 0.0078 1.5116 0.1859 1.1384 0.4371 0.2097 0.8498 1.3203 0.7126 0.4428 2.9436 4.3661 3.4767 1.7849 4.6011 0.6132 0.4807 0.1121 3.4015 2.8467 6.7345 1.8468 1.5178 0.9253 2.3482 0.9762 0.6734 3.3245 19.6022 1.7633 0.7593 1.0507 0.9118 0.5085 0.5478 24.2249 15.4685 3.6872 7.3192 1.2654 55.2764 2.7632 30.6567 68.1981 29.2372 115.0809 1.4527 8.9202 20.7108 2.2200 65.3510 6.2971 10.5561 2.0913 45.1333 68.2322 12.9411 47.7334 46.5979 34.0197 0.6174 31.4277 23.4328 4.3382 79.8077 23.5969 24.0939 84.3947 18.3929 5.7160 0.5026 1.5435 3.5972 213.9869 11.2785 1.5871 36.2023 2.6291 165.7504 14.7813 51.7100 14.1978 129.5772 141.0380 125.1858 0.0231 3.3293 38.2530 28.1380 52.5930 6.0239 1.6532 224.6621 50.8525 120.9948 113.5504 21.6636 697.1003 17.6153 2.3220 1.0663 4.3935 55.5845 572.8857 11.9003 14.4644 97.3073 3.1072 270.9306 2.6123 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2295.85 2325.42 2349.03 2360.81 2362.45 2362.56 2390.46 2402.70 2403.30 2410.17 2437.02 2529.25 2533.15 2602.13 2604.47 2617.82 2636.52 2779.63 4594.73 4608.34 4631.85 4664.98 4676.76 4696.16 4711.26 4800.91 4807.65 4813.97 4817.85 4844.96 4871.30 4880.70 4923.16 4924.05 4932.27 4941.09 0.394717 0.422659 0.423603 0.330398 -2225.012721 -2224.984780 -2224.983836 -2225.077041 3.126111D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE Cc1ccc(cc1)Sc2cc3c(cc2[N-]S(=O)(=O)c4ccc(c(c4)F)F)n(c(=O)n3C)C C45941214 RHF 6-31G(d) (6D,10F) C1 474.075767 |X|Y|Z| 76.530705 105.397195 33.827865 64.860425 24 6 7 16 19 3 2 |36.858105| |12.603541|36.858105| |7.547206|13.678127|36.858105| |5.005885|7.860304|13.784854|36.858105| |4.406478|6.775075|7.924074|13.668564|36.858105| |5.002316|7.889907|6.925961|7.965550|13.738581|36.858105| |7.532823|13.753061|8.010179|6.889083|7.897649|13.722443|36.858105| |3.118736|4.144141|4.671465|6.793403|10.658815|6.979467|4.718921|388.023441| 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|2.142483|2.383281|2.654636|2.889115|2.754598|2.458561|2.312762|20.064094|2.645385|2.216347|2.060068|2.192751|2.587146|2.953395|5.097251|29.878159|6.633048|6.626450|6.924788|7.987488|13.824834|36.858105| |1.995443|2.214583|2.501948|2.747064|2.588266|2.277070|2.134439|19.196001|2.656370|2.235679|2.120655|2.311046|2.766766|3.072275|5.322745|33.763791|7.257185|7.988946|8.003992|6.910042|7.967745|13.850071|36.858105| |2.093458|2.359811|2.739512|3.089999|2.860045|2.439936|2.258757|21.524319|3.105922|2.562642|2.449150|2.738484|3.406693|3.784711|6.893506|49.656540|9.708915|11.797936|13.758819|7.917763|6.858253|7.965775|13.835958|36.858105| |1.764213|1.924331|2.140148|2.310538|2.193038|1.964657|1.859005|16.263767|2.276016|1.966079|1.892427|2.062315|2.416912|2.598644|4.289630|26.692594|5.935568|6.760472|5.287792|4.659125|5.296267|8.165143|14.301056|8.106564|97.533100| |1.974540|2.152468|2.334192|2.480559|2.398231|2.204836|2.103369|17.322122|2.263195|1.941134|1.811076|1.905903|2.195059|2.462627|4.065337|23.099084|5.298265|5.295341|4.666878|5.285158|8.109125|14.311674|8.159609|5.295300|16.046952|97.533100| |1.955037|2.231220|2.547274|2.954063|2.883119|2.453310|2.203145|23.050374|4.640102|5.404370|8.541322|13.712221|7.602188|5.083981|5.237941|24.901081|5.954204|6.485104|2.669031|2.423865|2.067769|1.935823|2.053755|2.397917|4.212145|3.841716|53.358707| |1.895719|2.149327|2.394706|2.731547|2.731745|2.389447|2.151553|21.663335|4.155254|5.279289|8.421345|8.409077|5.283656|4.123546|4.370410|20.460803|4.952769|5.192275|2.300750|2.146522|1.862544|1.739741|1.818841|2.077664|3.752850|3.497304|18.878888|36.858105| |1.727406|1.923984|2.112096|2.351525|2.346754|2.100932|1.922766|18.236082|3.294144|4.010989|5.549042|5.550289|4.023438|3.277287|3.646835|17.547472|4.293284|4.503121|2.025249|1.895827|1.670497|1.575296|1.647142|1.859873|3.437686|3.197995|11.246557|15.780050|73.516695| |2.068173|2.388586|2.644109|3.073607|3.175803|2.768395|2.438127|25.763784|5.075468|7.498496|13.586153|8.491348|5.356784|4.555323|4.673559|20.811586|5.001195|5.079693|2.365989|2.255435|1.948858|1.792796|1.847096|2.098554|3.773350|3.600957|11.806428|13.957929|14.714685|53.358707| |2.005150|2.291660|2.457091|2.786313|2.951609|2.685784|2.382392|23.449420|4.163868|5.967389|7.523661|5.234693|3.892132|3.588723|3.893350|17.473218|4.236609|4.225492|2.067680|2.012307|1.770446|1.628561|1.657870|1.848848|3.407113|3.311662|7.236799|7.704492|11.676733|18.064486|36.858105| |1.791557|2.007340|2.288655|2.592409|2.480691|2.137689|1.956626|19.369669|3.651445|3.920581|5.247073|7.556662|6.085897|4.199889|4.698347|24.062560|5.819651|6.646894|2.591804|2.302915|1.984496|1.894141|2.044642|2.395680|4.253983|3.768995|18.004702|7.673173|11.669609|7.231668|3.881160|36.858105| |17.536692|8.827218|6.773349|4.609242|3.948625|4.266184|5.817517|20.591310|2.604597|2.380194|2.147858|2.090970|2.223981|2.501735|3.554453|17.825730|4.991951|3.759064|2.496549|2.805812|2.625676|2.258469|2.088915|2.172081|4.153065|4.701265|2.542442|1.792777|2.912313|2.628053|1.854372|1.734147|0.500000| |17.559620|8.831349|5.566312|4.160564|3.943251|4.734600|7.221130|20.605502|2.542793|2.387023|2.127451|2.015371|2.094314|2.353273|3.254983|15.817502|4.279833|3.391469|2.196205|2.456308|2.310166|1.999669|1.852958|1.922470|3.715054|4.202144|2.458920|1.769134|2.884981|2.633991|1.902995|1.655678|0.301689|0.500000| |17.526810|8.824117|6.623590|4.560045|3.952525|4.311965|5.919652|20.555566|2.683437|2.540673|2.306439|2.205202|2.283142|2.522197|3.436307|16.955882|4.752495|3.626935|2.272665|2.473129|2.268172|1.981198|1.874611|1.981856|3.759326|4.106684|2.700946|1.935127|3.150570|2.860000|2.043517|1.821440|0.302402|0.301783|0.500000| |7.001228|8.897272|17.686579|8.984703|5.650387|4.977158|5.671380|27.512309|3.711227|3.243283|2.911722|2.898522|3.187740|3.674929|5.216572|26.059628|7.892250|5.178163|3.363872|3.670662|3.130747|2.640150|2.520096|2.770006|4.875923|5.222338|3.400662|2.325386|3.674631|3.414600|2.311011|2.290091|0.194390|0.140391|0.185955|0.500000| |4.095334|5.623294|8.952422|17.762595|8.881826|5.654607|4.964299|45.639372|6.642533|4.920401|4.153274|4.207718|5.046286|6.819641|9.823479|41.417103|11.718219|7.358782|4.700725|4.996396|3.782787|3.095045|3.022329|3.530664|5.654856|5.842004|4.505717|2.954669|4.464506|4.440296|2.852397|2.920082|0.109152|0.095949|0.107460|0.217856|0.500000| |4.085023|5.631759|4.978874|5.654650|8.926172|17.708514|8.920220|47.796959|4.413301|4.021513|3.145007|2.771930|2.867298|3.511509|4.672187|19.803137|4.845007|4.185124|2.703352|3.082642|2.769036|2.314370|2.142306|2.273088|4.198392|4.727447|3.188325|2.314125|3.638614|3.679594|2.680050|2.036149|0.098722|0.112845|0.100091|0.107924|0.124117|0.500000| |6.965248|8.917868|5.667148|4.957726|5.636783|8.936693|17.682077|27.875969|3.130960|2.926953|2.480953|2.270747|2.346444|2.729538|3.719209|17.052130|4.412277|3.628656|2.360721|2.684935|2.488406|2.110636|1.943514|2.029005|3.856011|4.394502|2.707314|1.964841|3.160278|3.016824|2.205298|1.778462|0.149632|0.221003|0.153750|0.124223|0.107671|0.216480|0.500000| |2.605515|3.212119|3.497577|4.373308|5.238459|4.435877|3.518369|48.256971|8.891361|17.737151|8.922758|5.648370|4.905636|5.565152|5.720770|22.832065|5.370583|5.125288|2.707694|2.734521|2.335190|2.063133|2.052528|2.303505|4.088535|4.121671|5.940605|4.574561|6.520676|8.964776|6.270547|3.306914|0.065903|0.068091|0.071260|0.085748|0.120330|0.124181|0.086587|0.500000| |2.155644|2.506173|3.003346|3.636390|3.376942|2.719231|2.421685|27.371833|5.604979|4.909184|5.616603|8.944161|17.781358|8.821679|9.536680|49.580999|10.482954|14.089308|4.299266|3.559911|2.856907|2.665864|2.935940|3.707759|5.816395|5.062694|9.155447|4.613398|6.592613|5.934448|3.302588|6.494358|0.058601|0.054405|0.059416|0.082979|0.123621|0.070244|0.059398|0.106808|0.500000| |3.093087|3.817045|4.635341|5.769591|5.321924|4.193495|3.697661|37.172835|4.506754|3.394297|2.953675|3.077830|3.784156|4.992853|9.872809|46.656282|10.196110|8.057125|8.941037|17.780522|8.910650|5.668289|4.976472|5.649486|8.306848|9.564364|3.459251|2.267965|3.530769|3.304869|2.171786|2.360540|0.088178|0.077398|0.077561|0.120107|0.177943|0.103066|0.087292|0.086055|0.101217|0.500000| |2.604515|2.962476|3.235255|3.507043|3.421650|3.110352|2.921491|23.892215|2.898613|2.395258|2.150897|2.216045|2.575474|3.069427|5.244462|27.540585|6.343264|5.700268|5.633778|8.860544|17.736426|8.990165|5.676784|4.946204|9.631404|16.620288|2.621635|1.760056|2.818240|2.527672|1.709708|1.834462|0.076574|0.067817|0.064797|0.086365|0.099398|0.080748|0.073588|0.063079|0.070815|0.212523|0.500000| |1.938858|2.166447|2.508469|2.813780|2.604128|2.230778|2.071376|19.749105|2.958754|2.491807|2.440414|2.787286|3.469929|3.663215|6.357387|47.481376|9.378069|13.775840|8.900477|5.635639|4.948496|5.665821|8.947962|17.769364|16.490020|9.607689|3.378752|2.125565|3.396875|2.872090|1.844819|2.539860|0.055592|0.049528|0.051601|0.071001|0.089730|0.057998|0.051941|0.061825|0.108947|0.124214|0.107482|0.500000| |1.834592|2.058781|2.195024|2.439486|2.541747|2.342839|2.119979|19.797818|3.417239|4.517458|5.638494|4.468195|3.403009|3.078630|3.433204|15.843818|3.868700|3.894095|1.890066|1.829674|1.624966|1.509580|1.543220|1.713192|3.199966|3.087780|6.721921|7.509750|13.680417|12.668541|17.654761|3.807185|0.047412|0.048530|0.052222|0.058112|0.069545|0.064868|0.055043|0.128539|0.083108|0.054267|0.043576|0.047810|0.500000| |2.182085|2.499186|2.655004|2.978011|3.160134|2.917187|2.605160|24.093746|4.146700|5.893973|6.655778|4.691988|3.653383|3.487719|3.827968|17.171783|4.241919|4.068959|2.044980|2.014961|1.773934|1.619980|1.635916|1.816519|3.350543|3.299091|6.212309|5.991102|9.304024|12.438261|17.547780|3.453904|0.055375|0.057532|0.062267|0.068900|0.083090|0.080499|0.067005|0.183268|0.086188|0.060993|0.047893|0.049976|0.299773|0.500000| |1.941173|2.226752|2.359521|2.692260|2.934002|2.699158|2.359060|24.171285|4.144370|5.898453|6.649287|4.684548|3.650614|3.485224|3.828717|16.946292|4.033888|4.098894|2.041720|2.002282|1.772046|1.628749|1.650226|1.828843|3.392724|3.322510|6.202584|5.982152|9.292069|12.438901|17.546846|3.447695|0.049904|0.051615|0.054350|0.061023|0.075797|0.076488|0.061080|0.183789|0.086219|0.060039|0.047727|0.050473|0.299806|0.300181|0.500000| |1.869688|2.085351|2.409133|2.704212|2.517834|2.158994|1.999032|19.091971|3.559525|3.688758|4.708036|6.700859|6.044156|4.206885|4.824509|25.777091|6.496353|7.110340|2.717461|2.391212|2.049309|1.957324|2.123613|2.508615|4.408594|3.878026|12.438803|5.969729|9.285505|6.208037|3.453274|17.573058|0.050547|0.047605|0.053061|0.068077|0.085863|0.056408|0.050237|0.086582|0.190937|0.067889|0.052386|0.074255|0.093356|0.088799|0.085034|0.500000| |1.669415|1.848354|2.075224|2.309099|2.226023|1.956153|1.806789|17.180854|3.120497|3.419592|4.479373|5.659531|4.580828|3.436396|3.942560|20.207782|4.949269|5.513770|2.260707|2.037855|1.784103|1.711368|1.836500|2.115017|3.860848|3.444186|12.655149|7.496791|13.698368|6.729408|3.811366|17.658533|0.044824|0.043126|0.047380|0.057736|0.070851|0.052113|0.046058|0.083019|0.131893|0.057964|0.046184|0.062093|0.108923|0.093532|0.093309|0.299539|0.500000| 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