Version2.4 2021-04-30T20:47:02Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(cccc1S(=O)(=O)N)NCc2c[nH]c([nH+]2)C C54822372 RHF 6-31G(d) (6D,7F) Cc1c(cccc1S(=O)(=O)N)NCc2c[nH]c([nH+]2)C C01[X(C12H17N4O2S1)] 102 C1 323 Cc1c(cccc1S(=O)(=O)N)NCc1c[nH]c([nH+]1)C Cc1c(cccc1S(=O)(=O)N)NCc1c[nH]c([nH+]1)C Cc1[nH]cc(CNc2cccc(c2C)[S](N)(=O)=O)[nH+]1 InChIKey=GXMWNSPVQKWPMG-UHFFFAOYSA-O InChI=1S/C12H16N4O2S/c1-8-11(4-3-5-12(8)19(13,17)18)15-7-10-6-14-9(2)16-10/h3-6,15H,7H2,1-2H3,(H,14,16)(H2,13,17,18)/p+1 InChI=1/C12H16N4O2S/c1-8-11(4-3-5-12(8)19(13,17)18)15-7-10-6-14-9(2)16-10/h3-6,15H,7H2,1-2H3,(H,14,16)(H2,13,17,18)/p+1/fC12H17N4O2S/h14,16H,13H2/q+1 Cc1c(cccc1S(=O)(=O)N)NCc2c[nH]c([nH+]2)C C01[X(C12H17N4O2S1)] 102 C01 323 Cc1c(cccc1S(=O)(=O)N)NCc1c[nH]c([nH+]1)C NS(=O)(=O)[C]1[CH][CH][CH][C]([C]1C)NCC1=C[NH][C]([NH]1)C C[C]1NC=C(CN[C]2[CH][CH][CH][C]([C]2C)[S](N)(=O)=O)N1 InChIKey=ORZLWNHLECJUDW-UHFFFAOYSA-N InChI=1S/C12H17N4O2S/c1-8-11(4-3-5-12(8)19(13,17)18)15-7-10-6-14-9(2)16-10/h3-6,14-16H,7H2,1-2H3,(H2,13,17,18) InChI=1/C12H17N4O2S/c1-8-11(4-3-5-12(8)19(13,17)18)15-7-10-6-14-9(2)16-10/h3-6,14-16H,7H2,1-2H3,(H2,13,17,18)/f/h13H2 1581.8015091677 -1229.0798507 1-A 8066.8222 74 249 323 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.28276 -20.62480 -20.62476 -15.82568 -15.81811 -15.70095 -15.67430 -11.53532 -11.45329 -11.44632 -11.42029 -11.41424 -11.38233 -11.35726 -11.35604 -11.34106 -11.33182 -11.32999 -11.31539 -9.25480 -6.94115 -6.94083 -6.93966 -1.58274 -1.55200 -1.42610 -1.41404 -1.37212 -1.29787 -1.27069 -1.25155 -1.16827 -1.15408 -1.13221 -1.08383 -1.06592 -1.04141 -1.00047 -0.98014 -0.91729 -0.91080 -0.89011 -0.88053 -0.84044 -0.82382 -0.81519 -0.80122 -0.78897 -0.78577 -0.77168 -0.76184 -0.75776 -0.74863 -0.74135 -0.73454 -0.71571 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4.3792 0.8516 1.9872 4.0342 3.6996 2.4737 1.2209 7.6232 1.9488 2.8740 23.6587 2.6533 6.2116 3.8633 17.8737 4.4756 2.5003 5.8760 9.2624 8.5285 12.1822 2.6142 4.9498 10.0567 1.4279 5.5754 8.1769 11.7796 13.1937 4.0259 1.6542 6.6883 12.7405 8.8320 5.7049 16.3188 6.0815 6.6921 70.3867 5.3273 16.8536 19.7178 13.2468 125.2416 75.4739 148.0108 84.9823 53.5754 70.1240 64.3473 46.1305 52.7112 138.1501 85.8404 67.7859 105.1258 54.3583 23.7749 62.3557 94.0917 0.7299 0.7494 0.7316 0.7378 0.7500 0.7499 0.6988 0.7350 0.7385 0.6838 0.2576 0.7466 0.6308 0.4243 0.6136 0.3602 0.5594 0.6861 0.7329 0.5065 0.7492 0.7400 0.6966 0.7468 0.2134 0.6549 0.7007 0.2099 0.7475 0.3671 0.1161 0.2595 0.4300 0.4896 0.0947 0.0707 0.4856 0.3666 0.2045 0.5331 0.7226 0.6008 0.1418 0.2701 0.6843 0.2194 0.6075 0.7479 0.1848 0.1217 0.2944 0.1890 0.1447 0.7423 0.3096 0.6877 0.6494 0.3740 0.1282 0.1235 0.6845 0.6005 0.1290 0.3729 0.2763 0.4787 0.7494 0.5925 0.3798 0.7237 0.7170 0.5829 0.6565 0.7486 0.7466 0.6948 0.7132 0.6109 0.4426 0.7302 0.2212 0.5585 0.7444 0.7403 0.2414 0.0702 0.1137 0.0284 0.5781 0.3846 0.7364 0.7259 0.5251 0.7480 0.1874 0.2056 0.2722 0.1316 0.1851 0.2407 0.7463 0.2717 0.8439 0.8568 0.8450 0.8491 0.8571 0.8571 0.8227 0.8472 0.8496 0.8122 0.4097 0.8549 0.7736 0.5958 0.7606 0.5296 0.7175 0.8138 0.8458 0.6725 0.8566 0.8506 0.8212 0.8551 0.3517 0.7915 0.8240 0.3470 0.8555 0.5371 0.2081 0.4120 0.6014 0.6573 0.1731 0.1321 0.6537 0.5365 0.3396 0.6954 0.8390 0.7507 0.2483 0.4254 0.8126 0.3598 0.7559 0.8558 0.3119 0.2169 0.4548 0.3179 0.2528 0.8521 0.4728 0.8150 0.7874 0.5444 0.2273 0.2199 0.8127 0.7504 0.2285 0.5432 0.4330 0.6474 0.8567 0.7441 0.5505 0.8397 0.8352 0.7365 0.7926 0.8562 0.8549 0.8199 0.8326 0.7585 0.6136 0.8440 0.3623 0.7167 0.8535 0.8508 0.3889 0.1312 0.2042 0.0553 0.7326 0.5555 0.8482 0.8412 0.6886 0.8558 0.3156 0.3411 0.4279 0.2326 0.3123 0.3881 0.8547 0.4273 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 6 6 6 6 6 6 6 16 8 8 7 7 6 6 6 7 1 6 7 1 6 1 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 31.97207 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 1.00783 12.00000 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 2246.1062 12743.9257 14258.3271 0.99995 0.00828 0.00544 -0.00825 0.99994 -0.00662 -0.00549 0.00657 0.99996 1 0.03856 0.00680 0.00607 0.80350 0.14162 0.12657 33.15 44.54 55.03 79.07 101.26 114.35 156.30 204.27 232.74 272.06 307.97 318.25 340.30 400.89 429.13 487.81 493.51 520.71 540.00 565.60 632.88 681.19 761.45 810.58 823.49 849.73 887.08 928.66 961.88 1002.49 1032.24 1046.12 1076.73 1122.24 1158.84 1174.01 1187.02 1201.52 1252.19 1299.37 1326.57 1361.85 1427.41 1513.96 1548.87 1592.43 1602.54 1620.26 1622.30 1636.30 1680.36 1690.03 1713.48 1722.35 1744.86 1758.80 1783.05 1815.45 1865.00 1885.25 1900.22 1948.40 1964.41 2017.97 2028.49 2053.86 2122.43 2186.15 2257.98 2258.72 2272.10 2297.25 2310.62 2324.32 2326.19 2364.41 2380.52 2384.66 2403.13 2419.55 2520.08 2552.91 2563.81 2584.83 2666.33 4617.70 4618.58 4650.14 4714.24 4714.53 4761.72 4793.03 4861.47 4867.31 4892.89 4945.07 5022.13 5383.19 5410.75 5526.48 5540.19 5560.71 0.317453 0.335188 0.336132 0.269114 -1228.762398 -1228.744663 -1228.743719 -1228.810736 2.247761D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1c(cccc1S(=O)(=O)N)NCc2c[nH]c([nH+]2)C C54822372 RHF 6-31G(d) (6D,10F) C1 281.107223 |X|Y|Z| 33.868376 17.425665 81.336289 36.343161 13 6 7 10 3 |36.858105| |12.588430|36.858105| |7.578151|13.600680|36.858105| |5.014386|7.858899|13.721782|36.858105| |4.406680|6.778752|7.912838|13.793688|36.858105| |4.955971|7.814815|6.862868|7.977740|13.806222|36.858105| |7.422116|13.634855|7.980951|6.934968|7.971991|13.732182|36.858105| |5.952891|6.820684|4.686331|4.206657|4.771982|7.080702|10.675392|388.023441| |6.090910|5.950996|4.206083|3.651679|3.901672|5.150341|7.221667|94.681525|73.516695| |4.170918|4.893582|3.834402|3.755062|4.567246|6.811073|7.362558|94.857471|13.653681|73.516695| |5.873139|5.821298|4.185002|3.662479|3.915608|5.141005|7.068106|82.143487|13.765052|13.459766|53.358707| |6.804016|7.875461|13.339896|7.743416|5.116348|4.531873|5.170050|25.994023|6.204919|5.406506|4.718212|53.358707| |4.503465|5.101057|7.679133|6.617161|4.477775|3.748104|3.919207|20.836173|5.001706|4.552023|3.772097|17.951651|36.858105| |3.936614|4.007086|5.125978|4.397875|3.346654|2.967721|3.166186|18.014968|4.472412|3.942996|3.316769|10.826658|12.679801|36.858105| |3.142243|3.153042|3.828120|3.470677|2.775749|2.483182|2.606260|15.360507|3.812993|3.424254|2.871024|7.114415|7.288874|14.228826|36.858105| |2.938622|2.835870|3.266794|2.923904|2.421134|2.227685|2.369145|14.394063|3.651217|3.202907|2.694851|5.818171|5.177913|8.707616|13.721879|53.358707| |2.568081|2.473901|2.794937|2.547810|2.155865|1.996530|2.109333|13.040383|3.309839|2.928895|2.455824|4.773170|4.124763|6.048181|8.949451|25.974993|0.500000| |3.348427|3.135139|3.536026|3.054107|2.531588|2.368856|2.573562|15.686900|4.060296|3.438841|2.909121|6.366883|5.240084|8.561739|8.588578|19.674605|0.257494|36.858105| |4.167235|3.961495|4.665120|3.849830|3.062857|2.832489|3.114498|18.268390|4.699067|3.942588|3.341568|9.223709|7.597821|13.743740|8.763986|12.261341|0.172015|14.457701|53.358707| |4.964366|4.574173|5.205589|4.094569|3.275671|3.094682|3.498822|20.438269|5.365047|4.325922|3.679405|10.047748|6.971517|9.046554|6.087742|8.408352|0.131826|9.197362|25.925735|0.500000| |3.023816|2.755723|2.955403|2.575174|2.212813|2.121927|2.319193|14.654384|3.878574|3.221753|2.719952|4.965989|3.809927|5.184771|5.191018|10.318215|0.188969|12.765652|10.325621|0.187366|36.858105| |17.597410|8.901421|7.117784|4.722695|3.977996|4.208086|5.657131|32.815204|8.836422|6.178330|6.025625|10.453895|5.029772|4.627778|3.580411|4.640122|0.081257|4.053701|7.132607|0.185985|3.638583|0.500000| |17.711235|8.801096|5.608712|4.169949|3.924005|4.637418|6.962444|49.401555|14.670611|8.129177|9.147262|6.786673|3.643347|3.291239|2.714278|3.536757|0.064125|2.964579|4.832140|0.116735|2.780586|0.303419|0.500000| |17.523853|8.853534|6.429471|4.502976|3.963357|4.360680|6.070744|36.859746|8.904002|6.760091|8.070651|8.464906|4.257080|3.782387|3.101641|3.929644|0.070682|3.213742|5.298233|0.122789|2.890736|0.301659|0.302338|0.500000| |4.090825|5.604946|8.885230|17.743433|8.998172|5.682715|4.986677|24.185899|5.401160|5.551077|4.161501|9.597332|7.472823|4.728926|3.786120|4.198071|0.074622|3.127064|5.316201|0.110625|2.586480|0.111690|0.096123|0.105449|0.500000| |3.529912|4.904575|5.637994|8.934098|17.739225|8.933517|5.658841|28.093003|5.873883|7.143885|4.525573|5.649459|3.903987|3.002370|2.562990|3.047049|0.055985|2.305765|3.713702|0.079551|2.027505|0.090608|0.089488|0.090317|0.217405|0.500000| |4.056307|5.605865|4.952313|5.660609|8.911299|17.786795|8.939944|48.920071|8.739751|14.644717|6.689178|4.916155|3.107147|2.547475|2.182659|2.698074|0.049916|2.097121|3.337729|0.073796|1.907762|0.097172|0.110539|0.101695|0.124708|0.214219|0.500000| |5.362718|4.848345|3.612610|3.149062|3.297369|4.142248|5.445513|61.386354|13.668728|10.993635|25.861626|4.259493|2.537317|2.289333|2.000516|2.594242|0.048511|2.069424|3.192591|0.071880|1.966437|0.116723|0.182235|0.151487|0.074706|0.079376|0.111476|0.500000| |4.663715|4.871962|3.766649|3.451844|3.783442|4.903713|6.010037|60.848104|10.301702|13.222463|25.872076|4.268172|2.576025|2.258691|1.980298|2.516780|0.047091|1.968907|3.050121|0.067467|1.836103|0.102474|0.139327|0.134365|0.081267|0.091554|0.136396|0.319181|0.500000| |7.032139|7.105483|9.445891|6.108608|4.421287|4.088081|4.771240|25.222113|5.986592|5.212486|4.847452|25.888908|9.368212|7.121196|5.089899|5.741175|0.097332|4.532057|8.400695|0.179476|3.574909|0.213950|0.140010|0.202873|0.156358|0.101744|0.092642|0.089837|0.089699|0.500000| |3.898345|4.451226|6.434478|6.230851|4.330303|3.550209|3.593850|19.370447|4.550762|4.319019|3.579390|12.097090|17.526387|8.977165|6.807272|6.346862|0.107536|4.388213|7.675552|0.141330|3.292826|0.115128|0.089242|0.106738|0.213132|0.108316|0.082928|0.066579|0.069233|0.217924|0.500000| |4.108426|4.856718|7.230654|7.132910|4.827181|3.895294|3.914053|20.678885|4.985267|4.594595|3.617564|12.572662|17.593964|9.050601|6.040650|6.265222|0.104513|4.733509|8.944394|0.175873|3.589145|0.125843|0.095505|0.104116|0.239213|0.118999|0.089899|0.067544|0.068800|0.181936|0.302536|0.500000| |2.791038|2.848826|3.448486|3.251978|2.637939|2.339371|2.411216|14.290034|3.504371|3.229457|2.689088|6.072746|6.149256|8.672316|17.843754|12.047832|0.208957|5.913157|8.030517|0.127163|4.126401|0.085662|0.067603|0.077570|0.100749|0.068847|0.057624|0.051922|0.052123|0.122763|0.182331|0.146276|0.500000| |2.806288|2.613174|2.799980|2.489483|2.162801|2.070310|2.237399|14.189493|3.776224|3.148109|2.592318|4.561165|3.541259|4.610639|4.563835|8.440497|0.159496|8.982732|8.725965|0.166427|17.569715|0.092593|0.072707|0.073295|0.069683|0.055463|0.052008|0.052046|0.048703|0.088824|0.085026|0.096629|0.103700|0.500000| |3.335974|2.925602|3.043882|2.593401|2.244601|2.191643|2.442945|15.643346|4.207144|3.394961|2.916986|5.064932|3.662266|4.714657|4.436289|7.850501|0.142944|8.962653|9.467393|0.195081|17.607057|0.114015|0.086077|0.088231|0.070854|0.056580|0.054696|0.059099|0.054168|0.102665|0.087370|0.095065|0.099947|0.300647|0.500000| |2.666061|2.436325|2.598406|2.298791|1.997146|1.917908|2.081354|13.313350|3.499724|2.953040|2.502764|4.294494|3.314964|4.405045|4.739986|9.639795|0.203844|8.954878|7.749582|0.139461|17.618063|0.086750|0.068624|0.072266|0.064505|0.051280|0.048301|0.050449|0.047298|0.087729|0.082488|0.086211|0.109671|0.300557|0.300911|0.500000| 1227.428142 -6034.445338 2132.583404 -136.447699 -2810.881491 1581.801623 -1229.079868 2.001346 4038000000000011 42D6E24B407F0BFF 4263A8A0DC588603 4113B8C000000001 37B16C2614EA0800 420A59C87B6FFFFD