Version2.4 2021-04-29T20:46:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2c(cc1n3c(nnn3)SCC4CC4)OCO2 C00088544 RHF 6-31G(d) (6D,7F) c1cc2c(cc1n3c(nnn3)SCC4CC4)OCO2 C01[X(C12H12N4O2S1)] 87 C1 313 C1Oc2c(O1)cc(cc2)n1nnnc1SCC1CC1 C1Oc2c(O1)cc(cc2)n1nnnc1SCC1CC1 C1Oc2ccc(cc2O1)n3nnnc3SCC4CC4 InChIKey=CCORFMLPTVXOEI-UHFFFAOYSA-N InChI=1S/C12H12N4O2S/c1-2-8(1)6-19-12-13-14-15-16(12)9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,1-2,6-7H2 InChI=1/C12H12N4O2S/c1-2-8(1)6-19-12-13-14-15-16(12)9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,1-2,6-7H2 c1cc2c(cc1n3c(nnn3)SCC4CC4)OCO2 C01[X(C12H12N4O2S1)] 87 C01 313 C1Oc2c(O1)cc(cc2)n1nnnc1SCC1CC1 [N]1[N][C]([N@]([N]1)[C]1[CH][CH][C]2[C]([CH]1)OCO2)SCC1CC1 [CH]1[CH][C]2OCO[C]2[CH][C]1N3[N][N][N][C]3SCC4CC4 InChIKey=CCORFMLPTVXOEI-UHFFFAOYSA-N InChI=1S/C12H12N4O2S/c1-2-8(1)6-19-12-13-14-15-16(12)9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,1-2,6-7H2 InChI=1/C12H12N4O2S/c1-2-8(1)6-19-12-13-14-15-16(12)9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,1-2,6-7H2 1491.3063694685 -1226.3180024 1-A 7325.7005 72 241 313 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97202 -20.62230 -20.62136 -15.67407 -15.64736 -15.63426 -15.58525 -11.36656 -11.34715 -11.31903 -11.31751 -11.30537 -11.27322 -11.26326 -11.26284 -11.26032 -11.24890 -11.23619 -11.23492 -8.98240 -6.66544 -6.66366 -6.66177 -1.51090 -1.50995 -1.39989 -1.28012 -1.21258 -1.17958 -1.16847 -1.06532 -1.05425 -1.04985 -0.94940 -0.93923 -0.89747 -0.88165 -0.86988 -0.83740 -0.81794 -0.79233 -0.75738 -0.74443 -0.74065 -0.72196 -0.68700 -0.68011 -0.65798 -0.64327 -0.64104 -0.62286 -0.61402 -0.59684 -0.58640 -0.58403 -0.57144 -0.56639 -0.55153 -0.53371 -0.52790 -0.52100 -0.50217 -0.48258 -0.46104 -0.45566 -0.44919 -0.43697 -0.43017 -0.41633 -0.36031 -0.34888 -0.31973 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11614 0.12636 0.17029 0.17824 0.20886 0.22350 0.23629 0.24057 0.24386 0.25060 0.27367 0.27779 0.29014 0.29592 0.30611 0.30660 0.31445 0.31651 0.33319 0.33673 0.35427 0.36618 0.37136 0.38743 0.39598 0.41066 0.42084 0.43475 0.44790 0.46314 0.47570 0.49258 0.51280 0.52331 0.53404 0.56292 0.57178 0.59253 0.59514 0.64222 0.66061 0.67647 0.68237 0.68925 0.70486 0.71119 0.72340 0.73165 0.75205 0.75924 0.76898 0.77756 0.78614 0.79678 0.80020 0.80918 0.81403 0.81865 0.82844 0.85634 0.87333 0.88121 0.88225 0.88902 0.90427 0.91017 0.92415 0.93154 0.93501 0.93943 0.94559 0.95943 0.97152 0.98950 1.00457 1.01139 1.01799 1.03510 1.03807 1.04182 1.05094 1.06605 1.07029 1.08369 1.09350 1.11560 1.12066 1.13158 1.13465 1.14272 1.14936 1.15467 1.15937 1.16694 1.18181 1.18663 1.19851 1.21030 1.21700 1.22069 1.22641 1.23689 1.25434 1.26345 1.27248 1.27674 1.29277 1.31238 1.32453 1.33150 1.33240 1.35543 1.38454 1.40405 1.42950 1.43999 1.44439 1.45313 1.49344 1.53448 1.55251 1.57977 1.58891 1.59383 1.60335 1.61591 1.63290 1.63663 1.64840 1.67282 1.70640 1.71125 1.73300 1.73837 1.77442 1.79336 1.79454 1.84178 1.88692 1.89564 1.90759 1.94616 1.95826 2.01249 2.02618 2.02906 2.05654 2.08329 2.10315 2.13826 2.13917 2.14388 2.16271 2.18868 2.19260 2.20235 2.21464 2.22845 2.23723 2.24289 2.25847 2.27144 2.29095 2.32412 2.32457 2.33837 2.37519 2.39615 2.41526 2.43355 2.44328 2.46434 2.47496 2.48105 2.49700 2.51717 2.54254 2.57365 2.58097 2.59535 2.60717 2.61408 2.61969 2.62351 2.63796 2.64899 2.69952 2.71556 2.74389 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1428.6326 1485.7960 1552.2413 1568.0472 1587.6312 1594.2602 1614.9623 1626.2363 1647.0668 1670.4785 1672.7126 1687.3112 1715.0338 1817.9012 1832.9357 3264.0697 3275.4437 3309.1552 3316.1920 3326.8364 3336.4257 3339.2489 3385.8262 3398.1119 3401.0159 3414.3492 3422.4887 5.1666 3.8875 5.4948 2.5951 3.4135 6.1944 5.5681 3.9779 7.1817 3.5916 8.7354 7.9759 9.5371 5.8503 4.7826 3.6469 3.2900 3.5616 4.9519 6.4223 10.7095 6.6218 4.6378 7.9374 9.2474 5.7016 3.9856 12.9212 7.8854 1.1996 1.9163 6.8568 1.4598 1.3823 1.4682 5.5251 1.4285 2.5027 1.3436 2.3552 3.2702 10.2591 7.9427 3.8921 1.3008 9.8874 1.3296 1.6625 1.3494 1.7088 1.1598 7.3659 4.1645 3.1318 1.7099 1.4579 1.0718 1.4572 2.1676 1.3658 1.7230 5.5374 1.4992 4.3987 1.9140 3.5001 1.0935 1.1168 5.9152 1.5950 5.5568 4.4785 1.1358 7.0458 7.5047 1.0597 1.0595 1.0520 1.0635 1.0941 1.1140 1.1037 1.1203 1.0915 1.1162 1.0965 1.0952 0.0011 0.0025 0.0049 0.0035 0.0065 0.0311 0.0406 0.0346 0.1394 0.1079 0.3115 0.3177 0.5442 0.4038 0.4127 0.3560 0.3388 0.4512 0.7298 1.0693 2.0425 1.5983 1.3524 2.6359 3.3591 2.0901 1.5161 4.9826 3.0796 0.5060 0.8626 3.2795 0.7196 0.7124 0.8099 3.1007 0.8258 1.5889 0.8881 1.6215 2.4165 7.7012 6.0101 3.1910 1.0862 8.5400 1.1599 1.4557 1.1867 1.5983 1.0909 6.9814 4.0073 3.1589 1.7404 1.4920 1.1309 1.5986 2.4012 1.6220 2.0719 7.2024 2.1283 6.3722 2.8424 5.2415 1.6803 1.7401 9.4545 2.6224 9.1605 7.5122 1.9683 13.7190 14.8552 6.6522 6.6973 6.7870 6.8908 7.1346 7.3060 7.2511 7.5670 7.4261 7.6066 7.5316 7.5585 0.3826 0.3602 1.5744 6.1134 2.2073 2.5657 2.7602 2.4216 0.6777 4.7547 0.5116 1.1630 0.5724 0.4966 1.2019 2.3753 0.9391 1.2930 3.8342 0.2544 1.0927 8.7315 10.6195 16.8416 1.5307 0.5850 16.9264 3.8966 1.4932 1.2469 6.9543 15.7029 16.2074 38.2727 1.0937 35.4913 29.2217 21.1151 0.7932 17.8755 6.0152 3.2211 67.6953 109.9514 2.9276 36.8475 1.4582 22.1015 0.0971 25.6391 0.2021 25.9321 64.3792 227.2078 1.7370 0.7508 2.1899 4.9008 59.3074 51.7317 24.8218 189.6874 6.3153 43.1949 17.4689 93.3221 1.1361 12.9728 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0.4597 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 6 6 6 6 6 6 7 6 7 7 7 16 6 6 6 6 8 6 8 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 14.00307 31.97207 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2771.6563 10840.6264 12528.2275 0.99993 -0.01164 0.00153 0.01164 0.99992 -0.00496 -0.00148 0.00498 0.99999 1 0.03125 0.00799 0.00691 0.65114 0.16648 0.14405 27.50 47.33 56.05 68.46 82.02 132.76 160.13 174.93 261.15 324.96 353.97 374.10 447.73 492.48 550.65 585.64 601.52 667.16 719.60 764.84 818.59 920.89 1012.19 1080.18 1129.72 1134.89 1156.09 1163.98 1171.40 1217.32 1257.59 1296.33 1316.03 1345.68 1392.17 1404.20 1425.20 1493.53 1523.93 1555.29 1611.30 1624.03 1630.52 1697.25 1712.87 1742.03 1750.78 1753.97 1757.83 1812.80 1817.86 1824.85 1838.71 1882.53 1891.07 1896.28 1925.37 1963.25 1972.86 2042.68 2055.48 2137.73 2233.33 2256.07 2284.25 2293.78 2323.57 2339.79 2369.76 2403.45 2406.66 2427.66 2467.55 2615.55 2637.19 4696.27 4712.63 4761.14 4771.26 4786.58 4800.37 4804.43 4871.45 4889.13 4893.30 4912.49 4924.20 0.254821 0.270281 0.271226 0.207693 -1226.063182 -1226.047721 -1226.046777 -1226.110310 2.130907D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE c1cc2c(cc1n3c(nnn3)SCC4CC4)OCO2 C00088544 RHF 6-31G(d) (6D,10F) C1 276.068098 |X|Y|Z| 75.192679 35.696904 19.936520 37.683551 19 6 7 8 16 12 4 2 1 |36.858105| |13.603460|36.858105| |8.084024|13.962539|36.858105| |6.966879|7.921223|13.758187|36.858105| |7.833310|6.720049|7.920713|13.981610|36.858105| |13.838555|7.899411|7.008344|8.122639|13.591559|36.858105| |7.864117|5.132601|4.599321|5.227110|7.863530|13.380348|53.358707| |5.953345|4.198004|3.715946|4.029324|5.375661|7.565470|19.374485|36.858105| |4.406782|3.347116|3.053968|3.334309|4.304425|5.389120|12.146935|14.709316|53.358707| |4.331137|3.335255|3.119686|3.499814|4.621630|5.547587|12.451798|9.056679|19.345594|53.358707| |5.493429|4.067749|3.829511|4.434711|6.316463|7.900869|19.346899|8.842609|12.120553|20.804998|53.358707| |5.449514|4.123013|3.564345|3.648651|4.410817|5.772871|9.452770|10.889145|9.494433|6.790037|6.730819|388.023441| |3.633503|2.964500|2.659342|2.739946|3.211986|3.847639|6.409127|6.967637|8.838449|6.074249|5.408482|73.995727|36.858105| |3.127436|2.679688|2.410935|2.426760|2.726388|3.164007|4.863342|4.658374|5.848177|4.498064|4.171381|49.786655|12.627063|36.858105| |2.528383|2.228130|2.054666|2.086473|2.315272|2.589400|3.938611|3.595894|4.785816|3.842690|3.528240|33.142427|7.345200|12.707956|36.858105| |2.807775|2.491130|2.303685|2.335315|2.577573|2.868444|4.246328|3.845139|4.808992|3.880286|3.675354|38.838059|7.298092|12.706028|12.730057|36.858105| 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