Version2.4 2021-05-09T12:42:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CCc2c(sc(n2)NC(=O)c3ccnc(c3)n4ccnc4)C1 C48223119 RHF 6-31G(d) (6D,7F) C[C@@H]1CCc2c(sc(n2)NC(=O)c3ccnc(c3)n4ccnc4)C1 C01[X(C17H17N5O1S1)] 117 C1 398 C[C@@H]1CCc2c(C1)sc(n2)NC(=O)c1ccnc(c1)n1cncc1 C[C@@H]1CCc2c(C1)sc(n2)NC(=O)c1ccnc(c1)n1cncc1 C[C@@H]1CCc2nc(NC(=O)c3ccnc(c3)n4ccnc4)sc2C1 InChIKey=HRUXKFAQNGZADM-LLVKDONJSA-N InChI=1S/C17H17N5OS/c1-11-2-3-13-14(8-11)24-17(20-13)21-16(23)12-4-5-19-15(9-12)22-7-6-18-10-22/h4-7,9-11H,2-3,8H2,1H3,(H,20,21,23)/t11-/m1/s1 InChI=1/C17H17N5OS/c1-11-2-3-13-14(8-11)24-17(20-13)21-16(23)12-4-5-19-15(9-12)22-7-6-18-10-22/h4-7,9-11H,2-3,8H2,1H3,(H,20,21,23)/t11-/m1/s1/f/h21H C[C@@H]1CCc2c(sc(n2)NC(=O)c3ccnc(c3)n4ccnc4)C1 C01[X(C17H17N5O1S1)] 117 C01 398 C[C@@H]1CCc2c(C1)sc(n2)NC(=O)c1ccnc(c1)n1cncc1 C[C@@H]1CCc2c(C1)sc(n2)NC(=O)[C]1[CH][CH][N][C]([CH]1)N1C=[N][CH]=C1 C[C@@H]1CCc2nc(NC(=O)[C]3[CH][CH][N][C]([CH]3)n4ccnc4)sc2C1 InChIKey=HRUXKFAQNGZADM-LLVKDONJSA-N InChI=1S/C17H17N5OS/c1-11-2-3-13-14(8-11)24-17(20-13)21-16(23)12-4-5-19-15(9-12)22-7-6-18-10-22/h4-7,9-11H,2-3,8H2,1H3,(H,20,21,23)/t11-/m1/s1 InChI=1/C17H17N5OS/c1-11-2-3-13-14(8-11)24-17(20-13)21-16(23)12-4-5-19-15(9-12)22-7-6-18-10-22/h4-7,9-11H,2-3,8H2,1H3,(H,20,21,23)/t11-/m1/s1/f/h21H 1995.7646293235 -1398.2926182 1-A 15375.3707 89 309 398 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98335 -20.55796 -15.63497 -15.62716 -15.58956 -15.57063 -15.54706 -11.38471 -11.35333 -11.34893 -11.30117 -11.29630 -11.29178 -11.26719 -11.26481 -11.26479 -11.26401 -11.25542 -11.24427 -11.23920 -11.23890 -11.22985 -11.22664 -11.22029 -8.99452 -6.67707 -6.67610 -6.67433 -1.42913 -1.37107 -1.32291 -1.30089 -1.25128 -1.19317 -1.13809 -1.12936 -1.07169 -1.06053 -1.03990 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1.5509 1.6527 1.9914 2.7386 1.5958 3.3212 1.6150 2.5425 1.9477 2.9133 1.8794 1.5766 1.6512 2.5214 1.8816 2.5875 1.9463 4.2625 3.3072 2.3113 1.8925 8.8996 1.7182 1.7269 1.6912 1.6745 1.7530 4.2770 5.6239 3.5032 9.5532 14.4898 14.3391 16.3445 11.0595 26.4116 6.4508 6.3827 6.3261 6.4473 6.3661 6.7631 6.7931 6.8503 6.8960 6.9245 7.3362 7.4861 7.6379 7.7015 7.7999 8.0385 9.5739 0.5339 0.5258 0.7936 0.4626 0.8996 0.5850 1.7207 1.8804 2.6991 0.3076 7.9335 1.1987 0.1610 1.5775 4.3721 2.6717 7.7037 1.7162 2.9191 2.5769 1.5209 6.6821 8.5312 83.6247 0.9321 5.6565 2.7733 0.8210 3.7188 12.7057 8.4233 0.8404 1.1628 4.3085 22.1260 51.8514 26.9207 26.1722 16.6610 65.9674 0.2134 30.2583 2.7363 8.8531 10.5042 6.8672 4.3883 8.0960 17.0816 5.4805 0.6774 0.7245 0.8517 51.2870 23.9778 0.7982 1.4693 0.2553 128.1279 47.8792 23.6756 40.9148 7.1234 0.8549 1.0789 3.4137 7.9168 25.0045 3.9494 243.5526 1.6702 130.5080 9.3920 48.8837 11.8856 7.4882 29.5730 226.0097 0.8209 37.9726 2.3587 25.4846 4.2466 3.0356 0.8081 216.3367 3.1359 2.0132 1.9867 5.2921 5.0179 159.1848 663.6502 631.5159 92.2250 72.3581 80.1953 40.7997 144.8062 229.3360 2.6401 22.3134 13.4712 14.2203 101.5177 24.5353 40.9878 10.4376 80.7072 64.8910 18.8310 11.3159 6.1103 10.6054 0.0099 5.9816 48.8559 7.9535 3.1598 0.7542 1.2369 0.3058 0.8270 1.1654 0.7436 1.0727 0.5675 1.6270 0.4498 0.2598 0.1274 1.2958 5.0172 0.8117 0.6382 1.2134 2.7423 1.1588 1.4471 2.6477 2.7682 1.2215 2.0412 2.4817 2.5610 3.8075 2.6694 4.0316 4.8769 1.3768 3.6378 0.7407 4.1623 5.8313 3.4019 1.1270 1.7484 10.1626 2.0062 0.7148 1.8048 3.9213 0.5621 3.0967 3.2469 1.9721 4.2104 1.6890 3.9936 0.4710 33.2232 10.9343 33.0482 3.1527 1.4864 4.0103 4.1664 11.5896 17.5500 8.4414 2.8772 9.4186 10.6660 12.3723 2.6515 6.0604 9.4666 13.3637 7.9015 16.2480 3.4950 23.3515 2.0623 26.7536 42.4690 10.5129 19.4884 10.0565 15.7405 28.4219 1.0539 1.6674 104.3768 23.1529 9.7269 15.9314 16.2492 17.7409 17.5320 38.5271 58.4908 16.3014 211.1757 44.7437 11.6477 40.3226 47.5554 106.5305 36.3386 12.4878 162.9844 138.8713 53.9844 101.9330 103.8772 53.3155 119.0303 93.1597 127.6236 17.3191 145.2997 48.6139 53.0193 62.7757 0.7435 0.7414 0.7464 0.7173 0.7445 0.6846 0.7495 0.7364 0.4111 0.7188 0.3358 0.3490 0.6671 0.6585 0.5767 0.7439 0.6017 0.1400 0.7369 0.5068 0.4361 0.6133 0.2194 0.1760 0.4901 0.3461 0.7372 0.1991 0.2559 0.7073 0.2950 0.2593 0.3324 0.2240 0.6450 0.3780 0.7058 0.2059 0.7105 0.7287 0.1583 0.7477 0.5192 0.2867 0.1804 0.7375 0.3885 0.7225 0.5148 0.6748 0.7374 0.1227 0.6385 0.1908 0.3816 0.2158 0.6503 0.7343 0.7325 0.2890 0.6592 0.3674 0.4388 0.5177 0.2860 0.3597 0.3632 0.7071 0.7394 0.2758 0.4654 0.5118 0.3031 0.1824 0.5212 0.6151 0.3829 0.2885 0.4093 0.4117 0.6015 0.1629 0.4050 0.2849 0.7493 0.2147 0.6792 0.6366 0.6845 0.7494 0.6543 0.1502 0.7070 0.3183 0.3604 0.2896 0.4084 0.6693 0.6307 0.1510 0.4057 0.5489 0.2172 0.1381 0.0099 0.6512 0.2131 0.5315 0.6839 0.6558 0.4631 0.1726 0.2676 0.3663 0.1909 0.1850 0.1539 0.8529 0.8515 0.8548 0.8354 0.8535 0.8128 0.8568 0.8482 0.5827 0.8364 0.5027 0.5175 0.8003 0.7941 0.7316 0.8532 0.7513 0.2456 0.8485 0.6727 0.6073 0.7603 0.3599 0.2994 0.6578 0.5142 0.8487 0.3320 0.4076 0.8286 0.4556 0.4119 0.4989 0.3660 0.7842 0.5486 0.8275 0.3415 0.8307 0.8431 0.2733 0.8557 0.6835 0.4456 0.3056 0.8489 0.5596 0.8389 0.6797 0.8058 0.8489 0.2186 0.7794 0.3205 0.5524 0.3550 0.7881 0.8468 0.8456 0.4485 0.7946 0.5374 0.6100 0.6823 0.4448 0.5291 0.5329 0.8284 0.8502 0.4323 0.6352 0.6770 0.4653 0.3086 0.6852 0.7617 0.5538 0.4478 0.5809 0.5832 0.7512 0.2801 0.5765 0.4434 0.8567 0.3536 0.8089 0.7780 0.8127 0.8568 0.7911 0.2611 0.8283 0.4829 0.5298 0.4492 0.5800 0.8019 0.7736 0.2624 0.5773 0.7088 0.3569 0.2427 0.0197 0.7888 0.3513 0.6941 0.8123 0.7921 0.6330 0.2943 0.4222 0.5362 0.3205 0.3122 0.2668 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 6 6 1 6 6 6 6 16 6 7 7 6 8 6 6 6 7 6 6 7 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 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 1.00783 2223.3353 26233.9739 26963.1505 0.99998 0.00563 0.00052 -0.00563 0.99998 -0.00201 -0.00053 0.00201 1.00000 1 0.03896 0.00330 0.00321 0.81173 0.06879 0.06693 15.12 22.19 32.14 39.47 88.93 105.98 157.21 187.10 206.45 232.60 276.92 307.74 358.69 369.13 377.32 398.04 413.49 496.38 545.82 561.03 600.74 625.81 650.30 682.84 688.25 735.34 755.58 774.24 875.67 896.36 941.80 964.66 1001.72 1027.67 1031.90 1056.94 1125.18 1167.39 1194.52 1225.30 1240.89 1250.26 1272.04 1352.49 1369.03 1378.10 1418.38 1422.15 1449.16 1454.88 1460.66 1477.01 1507.79 1540.30 1544.54 1573.14 1589.84 1599.56 1676.18 1709.23 1715.06 1748.47 1757.23 1768.38 1771.01 1804.69 1822.10 1849.94 1858.63 1899.53 1955.97 1976.47 1997.80 2004.51 2038.95 2042.87 2092.83 2098.16 2113.57 2119.18 2189.97 2213.92 2219.14 2230.89 2254.56 2319.35 2341.90 2353.21 2364.96 2365.64 2371.09 2404.43 2411.31 2441.90 2516.05 2519.53 2562.74 2604.63 2620.84 2878.07 4576.86 4589.89 4596.06 4602.42 4606.21 4648.39 4662.75 4682.01 4687.85 4697.44 4861.75 4897.67 4952.09 4968.29 4998.56 5058.96 5585.33 0.349603 0.368965 0.369909 0.296830 -1397.943016 -1397.923653 -1397.922709 -1397.995789 2.451115D-04 MUNgauss RevisionA2.1 retrievium 09-May-2021 DUDE C[C@@H]1CCc2c(sc(n2)NC(=O)c3ccnc(c3)n4ccnc4)C1 C48223119 RHF 6-31G(d) (6D,10F) C1 339.115382 |X|Y|Z| 30.483948 23.030405 117.964640 43.588797 22 6 7 16 16 5 1 |36.858105| |12.464384|36.858105| |8.916704|17.496923|0.500000| |7.507350|12.408681|0.247678|36.858105| |4.880808|7.478252|0.194585|12.427753|36.858105| |4.391806|6.673823|0.174212|7.637073|12.692968|36.858105| |4.959826|7.640056|0.188559|6.786570|7.623614|14.214749|36.858105| |3.528502|4.578872|0.121358|4.207100|4.779181|7.551264|10.933270|388.023441| |3.062010|3.983808|0.108698|4.092463|5.310535|8.733161|7.850231|77.690012|36.858105| |3.331988|4.509055|0.123292|5.029656|7.600361|13.765106|8.231966|52.958021|15.052930|53.358707| |2.502940|3.086238|0.085221|3.168376|3.929199|5.395887|5.019232|49.739496|13.645627|11.001306|53.358707| |2.233011|2.682731|0.073194|2.844646|3.488345|4.408402|3.976851|35.073438|7.789809|8.531938|18.884639|36.858105| |2.267129|2.714299|0.072762|2.979391|3.672333|4.488180|3.912209|31.865926|6.732117|8.481317|11.441873|16.018977|73.516695| |1.914104|2.238032|0.061753|2.332307|2.762150|3.312282|3.093010|26.917785|5.070512|5.839953|10.700683|12.628246|14.365001|36.858105| |1.822190|2.120016|0.059547|2.169388|2.549769|3.020167|2.857318|24.759486|4.455550|5.183025|8.907725|7.463998|9.464093|13.703399|36.858105| |1.611556|1.839197|0.051643|1.875187|2.154898|2.478291|2.374348|20.047325|3.377459|4.065746|6.083902|5.033092|7.211895|8.047566|13.804956|36.858105| |1.508061|1.702597|0.047356|1.747513|1.984497|2.251618|2.162468|18.003393|2.970844|3.632089|5.161678|4.468233|6.829779|6.911322|8.000947|14.432962|53.358707| |1.557034|1.759977|0.048422|1.826339|2.076818|2.361755|2.256276|18.761825|3.130413|3.832715|5.449334|5.084967|8.074457|8.014591|7.013890|8.407798|19.720381|36.858105| |1.742812|1.998419|0.054608|2.094794|2.422313|2.813294|2.653897|22.391062|3.919700|4.718591|7.172947|7.722792|12.009071|13.815558|7.970281|7.051679|10.906107|13.676973|36.858105| |1.430194|1.594876|0.043657|1.658418|1.855718|2.071235|1.990218|16.204027|2.617824|3.271416|4.318856|3.886523|6.601379|5.186743|4.630770|5.414170|11.276960|13.616961|7.823828|53.358707| |1.302035|1.438047|0.039527|1.485264|1.644097|1.813935|1.755454|14.145057|2.232753|2.813840|3.594119|3.079833|5.220404|3.924007|3.795344|4.642925|9.315138|7.686149|5.099497|18.732083|36.858105| |1.239043|1.357739|0.037134|1.407110|1.543190|1.685220|1.633598|12.987958|2.023925|2.579169|3.178263|2.704751|4.725733|3.258421|3.070180|3.531700|6.359363|5.392515|4.154926|11.927958|14.181101|36.858105| |1.298510|1.424621|0.038691|1.488256|1.632950|1.782914|1.721835|13.638320|2.135522|2.731753|3.335176|2.898283|5.215769|3.403286|3.046509|3.329986|5.790635|5.358961|4.499769|11.769607|8.514337|13.828892|53.358707| |1.417430|1.571447|0.042645|1.647356|1.829207|2.022514|1.941642|15.573396|2.491007|3.155826|3.986192|3.599351|6.472932|4.376813|3.729987|4.015099|7.181139|7.648019|6.396475|18.970244|8.689967|9.001747|20.243630|36.858105| |7.539588|12.378928|0.247852|7.547718|6.277257|7.530759|12.679988|46.987337|4.862450|6.915037|4.924672|3.039017|5.377545|2.496129|2.345003|2.012154|2.527228|1.926515|2.209391|2.359163|1.552452|1.459515|2.087694|1.703223|36.858105| |17.530343|8.777004|0.173508|6.829027|4.488009|4.098854|4.623391|24.117774|2.938778|4.313687|3.298552|2.194827|4.010630|1.880185|1.770987|1.572128|2.019726|1.543695|1.730805|1.942582|1.297738|1.241604|1.780433|1.425542|6.763922|0.500000| |17.538779|8.767584|0.211884|5.463254|4.044201|3.875522|4.546958|24.404212|2.889237|4.145690|3.261860|2.122114|3.776985|1.842215|1.771159|1.574435|2.001591|1.509074|1.676965|1.887459|1.268560|1.205699|1.711619|1.368767|6.928493|0.301425|0.500000| |17.549702|8.783500|0.214494|6.804605|4.548786|3.871717|4.096871|21.548427|2.745881|4.123296|3.113049|2.067124|3.743601|1.789418|1.712304|1.524025|1.944341|1.470804|1.636160|1.845490|1.239591|1.181882|1.682823|1.344335|5.480019|0.301529|0.301702|0.500000| |6.791355|8.857620|0.174481|17.505165|8.844152|6.651741|6.235486|29.072760|3.920670|6.356623|4.191301|2.825646|5.372175|2.310452|2.115778|1.837479|2.356979|1.829262|2.106570|2.278707|1.495102|1.425530|2.067830|1.680511|6.958569|0.201983|0.139729|0.165584|0.500000| |7.015976|8.817512|0.210814|17.542259|8.839011|5.568070|4.949402|24.300767|3.400899|5.602468|3.742016|2.517307|4.690809|2.110544|1.981571|1.733973|2.207950|1.688225|1.913946|2.101603|1.392857|1.324429|1.901746|1.535865|5.495835|0.174836|0.141806|0.208672|0.303333|0.500000| |4.055535|5.478393|0.140753|8.781344|17.560962|8.978680|5.828940|29.640476|4.903777|9.590462|5.187727|3.567126|6.975827|2.809661|2.545381|2.159428|2.736966|2.129282|2.500138|2.604259|1.686431|1.590599|2.309136|1.904178|4.862481|0.108644|0.094570|0.107698|0.219644|0.205608|0.500000| |4.466316|6.501146|0.196809|8.788146|17.512110|8.971010|6.110122|30.031229|4.780357|9.028624|5.031866|3.269855|5.969619|2.658346|2.515770|2.135033|2.652161|2.011375|2.315498|2.439672|1.599626|1.495538|2.135602|1.750942|5.254866|0.109858|0.105863|0.121098|0.173868|0.219203|0.304047|0.500000| |2.369181|2.872570|0.080329|2.857926|3.422370|4.548873|4.498117|46.746137|9.296155|8.256823|26.071160|9.347755|10.882165|7.539050|7.299959|4.906147|5.438627|4.042514|5.050088|4.313992|2.677956|2.338994|3.280768|2.857344|3.386120|0.063414|0.064076|0.060166|0.076744|0.069646|0.090649|0.091293|0.500000| |1.918518|2.254208|0.064202|2.283416|2.709477|3.240510|3.061492|26.597711|4.845145|5.601349|9.586788|6.765933|8.636055|8.806692|17.751531|8.933915|7.769356|5.029866|5.639162|5.001805|3.148286|2.623767|3.539778|3.086481|2.490939|0.051245|0.051958|0.050078|0.060955|0.057855|0.073881|0.075406|0.233939|0.500000| |1.540681|1.747952|0.049476|1.766960|2.014948|2.292707|2.210995|18.449187|3.027155|3.689098|5.227826|4.071469|5.992972|5.680374|8.918193|17.719447|12.751216|5.921423|5.045341|5.984532|4.090052|3.178106|3.987218|3.381848|1.899249|0.041559|0.042037|0.040631|0.047800|0.045674|0.055667|0.056052|0.118850|0.214687|0.500000| |1.770777|2.023787|0.054655|2.146431|2.468844|2.847034|2.676896|22.203931|3.847086|4.720372|6.657715|7.251471|13.350220|8.987901|5.672601|5.051393|7.742960|8.797920|17.806057|9.555162|4.649903|4.082324|6.478082|6.979158|2.236713|0.049291|0.047052|0.046121|0.060783|0.054382|0.071781|0.064600|0.124629|0.124028|0.109212|0.500000| |1.274588|1.407351|0.038911|1.444529|1.598849|1.764275|1.712082|13.823000|2.173070|2.732642|3.504125|2.934125|4.871229|3.769185|3.871129|5.027594|10.185985|6.879038|4.590784|12.102505|17.883829|8.618489|7.888618|5.941084|1.517226|0.035131|0.034619|0.033751|0.040147|0.037695|0.045263|0.043510|0.073693|0.090047|0.128607|0.112001|0.500000| |1.159088|1.261946|0.034552|1.304269|1.420290|1.539652|1.497627|11.812750|1.819134|2.331561|2.815768|2.349660|4.113049|2.765492|2.655085|3.037421|5.234446|4.189050|3.374061|8.048137|8.766682|17.811260|12.127985|6.089031|1.350548|0.032275|0.031398|0.030794|0.036690|0.034250|0.040588|0.038340|0.057739|0.064406|0.078170|0.092316|0.193934|0.500000| |1.504907|1.674659|0.045142|1.770789|1.972731|2.186419|2.087255|16.687876|2.694674|3.426366|4.287680|3.979494|7.472125|4.620194|3.718918|3.774524|6.329809|6.755040|6.857923|12.108386|5.920615|6.036012|12.440042|17.825674|1.819579|0.042222|0.040157|0.039550|0.050534|0.045667|0.057518|0.051961|0.083427|0.086131|0.087713|0.244616|0.126379|0.128204|0.500000| |6.714529|8.805553|0.221193|5.513863|4.852732|5.761914|8.898741|44.418718|4.382488|5.910496|4.628287|2.825761|4.883108|2.380957|2.281225|1.972547|2.465586|1.858761|2.104710|2.275981|1.509160|1.415205|2.008728|1.631587|17.536264|0.161295|0.201129|0.139465|0.140267|0.123375|0.108350|0.122176|0.091522|0.067842|0.052209|0.058541|0.041218|0.036489|0.048001|0.500000| |7.122571|8.795001|0.174584|6.570213|5.270442|6.057944|8.927868|41.722130|4.338387|6.026363|4.557803|2.899090|5.221324|2.395002|2.220433|1.923886|2.448731|1.884406|2.160549|2.331554|1.534038|1.452857|2.090896|1.700717|17.503927|0.209207|0.181259|0.142606|0.196500|0.137993|0.122787|0.120487|0.086923|0.064411|0.050223|0.061528|0.041424|0.037385|0.050713|0.303576|0.500000| 1396.954006 -7274.045774 2644.013880 -160.979543 -3394.057431 1995.764773 -1398.292658 2.000958 40B1880000000001 439BBC339F852B64 4323F1C353121973 41B2524E5F000000 4046000000000001 43960F7841080E47