Version2.4 2021-04-30T03:05:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1[N-]S(=O)(=O)c2c[nH]nc2)S(=O)(=O)N C37731460 RHF 6-31G(d) (6D,7F) c1cc(ccc1[N-]S(=O)(=O)c2c[nH]nc2)S(=O)(=O)N C01[X(C9H9N4O4S2)] 78 C1 311 O=S(=O)(c1c[nH]nc1)[N-]c1ccc(cc1)S(=O)(=O)N O=S(=O)(c1c[nH]nc1)[N-]c1ccc(cc1)S(=O)(=O)N N[S](=O)(=O)c1ccc([N-][S](=O)(=O)c2c[nH]nc2)cc1 InChIKey=SOYMTTKUDTXTIN-UHFFFAOYSA-N InChI=1S/C9H9N4O4S2/c10-18(14,15)8-3-1-7(2-4-8)13-19(16,17)9-5-11-12-6-9/h1-6H,(H,11,12)(H2,10,14,15)/q-1 InChI=1/C9H9N4O4S2/c10-18(14,15)8-3-1-7(2-4-8)13-19(16,17)9-5-11-12-6-9/h1-6H,(H,11,12)(H2,10,14,15)/q-1/f/h11H,10H2 c1cc(ccc1[N-]S(=O)(=O)c2c[nH]nc2)S(=O)(=O)N C01[X(C9H9N4O4S2)] 78 C01 311 O=S(=O)(c1c[nH]nc1)[N-]c1ccc(cc1)S(=O)(=O)N [O][S]([N][C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)([O])[C]1=C[NH][N][CH]1 N[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[N][S]([O])([O])C2=CN[N][CH]2 InChIKey=FBFIEHXYRPXESA-UHFFFAOYSA-N InChI=1S/C9H9N4O4S2/c10-18(14,15)8-3-1-7(2-4-8)13-19(16,17)9-5-11-12-6-9/h1-6H,(H,11,12)(H2,10,14,15) InChI=1/C9H9N4O4S2/c10-18(14,15)8-3-1-7(2-4-8)13-19(16,17)9-5-11-12-6-9/h1-6H,(H,11,12)(H2,10,14,15)/f/h11H,10H2 1705.9942405653 -1658.1800474 1-A 8902.0366 78 233 311 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.09617 -92.05035 -20.44157 -20.43988 -20.39103 -20.38801 -15.55199 -15.49768 -15.49574 -15.38888 -11.18509 -11.16738 -11.15952 -11.13607 -11.13570 -11.12927 -11.12861 -11.09869 -11.09812 -9.06830 -9.02068 -6.75454 -6.75433 -6.75307 -6.70688 -6.70671 -6.70616 -1.36305 -1.30985 -1.29690 -1.23603 -1.17754 -1.11697 -1.08846 -1.02622 -1.01900 -0.97289 -0.90725 -0.90378 -0.80812 -0.75578 -0.72632 -0.71969 -0.69502 -0.66920 -0.63509 -0.63189 -0.60162 -0.58405 -0.56452 -0.54567 -0.53206 -0.52473 -0.52128 -0.50760 -0.49677 -0.49476 -0.47565 -0.47022 -0.45948 -0.43016 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0.00196 0.01405 0.99990 1 0.05667 0.00562 0.00542 1.18081 0.11705 0.11289 23.18 40.28 58.89 76.47 78.30 149.28 175.68 250.44 263.23 275.00 360.47 376.28 474.76 526.91 555.49 573.32 593.66 609.43 668.92 705.62 713.03 773.47 829.70 841.07 867.65 871.03 984.12 994.45 1035.22 1087.51 1118.27 1125.96 1203.45 1227.47 1307.63 1349.15 1392.40 1413.09 1464.36 1477.66 1482.27 1557.11 1559.60 1564.05 1582.19 1629.07 1699.58 1725.23 1759.47 1779.88 1803.02 1812.52 1879.04 1902.67 1915.43 1951.18 2034.91 2058.90 2080.78 2122.66 2169.89 2263.86 2287.90 2361.67 2399.52 2460.74 2543.17 2549.38 2553.96 4859.49 4861.92 4895.45 4912.78 4975.47 5007.35 5373.55 5531.78 5671.19 0.209787 0.225892 0.226836 0.162352 -1657.970260 -1657.954156 -1657.953212 -1658.017695 2.162770D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(ccc1[N-]S(=O)(=O)c2c[nH]nc2)S(=O)(=O)N C37731460 RHF 6-31G(d) (6D,10F) C1 301.006524 |X|Y|Z| 25.877413 18.984489 88.723908 35.192772 13 6 7 16 9 3 1 |36.858105| |13.907089|36.858105| |7.909634|13.641598|36.858105| |6.848247|7.914468|13.642347|36.858105| |7.890359|6.894407|7.946887|13.916226|36.858105| |13.407220|7.840048|6.746367|7.813861|13.438931|36.858105| |7.684631|5.145788|4.570406|5.255543|8.100759|14.124814|53.358707| |6.256290|4.315725|3.630327|3.811608|4.962244|7.434534|16.405500|388.023441| |5.703007|4.126972|3.413566|3.449824|4.224982|5.924746|10.165016|93.303579|73.516695| |5.824892|4.185160|3.444329|3.475753|4.260189|6.011601|10.232243|93.508918|13.868729|73.516695| |4.062895|3.155012|2.845729|3.085008|3.919686|4.914324|10.123177|77.259927|13.297154|13.097125|36.858105| |3.339936|2.703058|2.463128|2.636632|3.218375|3.844864|7.059242|48.885622|11.566648|9.245863|14.016310|36.858105| |2.801303|2.340982|2.184313|2.359744|2.834897|3.224236|5.675346|35.036335|7.980312|7.374446|8.810890|14.215913|53.358707| |2.466489|2.103456|1.977191|2.123927|2.500522|2.786355|4.709196|28.255487|6.753545|6.128857|6.085321|9.068179|26.149358|0.500000| 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|17.771205|9.023115|5.648592|4.943474|5.611749|8.806274|9.365063|49.657419|12.018671|12.427081|4.254872|3.520622|3.939776|0.070689|3.906248|3.485221|28.039783|5.699091|6.645860|5.005816|0.500000| |9.002979|17.720543|8.895316|5.634263|4.963384|5.603265|5.653222|26.827594|6.657840|6.752536|2.820159|2.468394|2.924369|0.054131|2.931833|2.497204|47.392905|8.024063|11.879217|8.231710|0.218662|0.500000| |4.941111|5.636551|8.901128|17.741949|8.970956|5.588038|5.794355|22.822427|5.215905|5.246511|2.732970|2.380355|2.959746|0.054941|3.083627|2.603686|47.348043|13.571069|8.338858|6.690592|0.107398|0.123986|0.500000| |5.633570|4.964765|5.643394|8.957665|17.735861|8.917928|10.271019|33.000517|6.926608|6.964644|4.011852|3.304411|4.057970|0.072995|4.324844|3.832597|27.938814|6.929096|5.761224|4.575976|0.123699|0.107729|0.215413|0.500000| 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