Version2.4 2021-05-03T21:08:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1ccc(cc1)[C@@H]2CC(=O)Nc3c2c(=O)[nH]c(n3)SC C04944180 RHF 6-31G(d) (6D,7F) CCc1ccc(cc1)[C@@H]2CC(=O)Nc3c2c(=O)[nH]c(n3)SC C01[X(C16H17N3O2S1)] 111 C1 368 CCc1ccc(cc1)[C@@H]1CC(=O)Nc2c1c(=O)[nH]c(n2)SC CCc1ccc(cc1)[C@@H]1CC(=O)Nc2c1c(=O)[nH]c(n2)SC CCc1ccc(cc1)[C@@H]2CC(=O)NC3=C2C(=O)NC(=N3)SC InChIKey=MWMGTWRIMNUIEI-NSHDSACASA-N InChI=1S/C16H17N3O2S/c1-3-9-4-6-10(7-5-9)11-8-12(20)17-14-13(11)15(21)19-16(18-14)22-2/h4-7,11H,3,8H2,1-2H3,(H2,17,18,19,20,21)/t11-/m0/s1 InChI=1/C16H17N3O2S/c1-3-9-4-6-10(7-5-9)11-8-12(20)17-14-13(11)15(21)19-16(18-14)22-2/h4-7,11H,3,8H2,1-2H3,(H2,17,18,19,20,21)/t11-/m0/s1/f/h17,19H CCc1ccc(cc1)[C@@H]2CC(=O)Nc3c2c(=O)[nH]c(n3)SC C01[X(C16H17N3O2S1)] 111 C01 368 CCc1ccc(cc1)[C@@H]1CC(=O)Nc2c1c(=O)[nH]c(n2)SC CS[C]1[N][C]2[C]([C](=O)N1)[C@@H](CC(=O)N2)[C]1[CH][CH][C]([CH][CH]1)CC CC[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CC(=O)N[C]3[N][C](NC(=O)[C]23)SC InChIKey=MWMGTWRIMNUIEI-NSHDSACASA-N InChI=1S/C16H17N3O2S/c1-3-9-4-6-10(7-5-9)11-8-12(20)17-14-13(11)15(21)19-16(18-14)22-2/h4-7,11H,3,8H2,1-2H3,(H2,17,18,19,20,21)/t11-/m0/s1 InChI=1/C16H17N3O2S/c1-3-9-4-6-10(7-5-9)11-8-12(20)17-14-13(11)15(21)19-16(18-14)22-2/h4-7,11H,3,8H2,1-2H3,(H2,17,18,19,20,21)/t11-/m0/s1/f/h17,19H 1891.7901547944 -1326.4450746 1-A 8767.5503 83 285 368 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98638 -20.54510 -20.53514 -15.64295 -15.61383 -15.58430 -11.39330 -11.36980 -11.36605 -11.35076 -11.27964 -11.25454 -11.24456 -11.23692 -11.23278 -11.22836 -11.22427 -11.22212 -11.22077 -11.21980 -11.21781 -11.21050 -8.99771 -6.68079 -6.67896 -6.67718 -1.41760 -1.41295 -1.35404 -1.28951 -1.21738 -1.15830 -1.11884 -1.09729 -1.05499 -1.03729 -1.00623 -0.98310 -0.95260 -0.91942 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315.10415 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 23.2460 28.3248 39.8616 61.2073 83.6728 85.6972 92.3882 120.2936 143.7032 173.9837 191.4144 199.1342 236.6783 242.5318 256.0617 266.5401 312.3922 327.9531 361.3629 393.4720 396.6670 437.4972 456.5542 470.8732 525.4206 565.0710 590.8128 605.8818 629.4725 652.1909 681.4501 689.5715 693.9368 713.9435 721.4076 770.3801 778.3596 795.4411 812.9992 825.3910 839.3142 853.3630 876.0463 887.3055 946.1933 960.6564 990.8229 1040.8312 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1.5712 1.6017 1.8421 2.5300 1.8073 1.8353 3.3121 1.9678 4.0291 2.2160 1.8391 1.4145 2.4755 2.1673 2.0655 1.8092 2.0710 1.3869 2.0652 1.8660 1.5355 1.5134 2.1092 1.6088 1.2245 1.2413 2.2077 1.0509 1.1367 1.5624 1.5073 1.0539 1.0418 1.0923 2.7139 2.3620 5.1727 5.5375 8.9321 5.3795 9.0425 9.6879 1.0383 1.0589 1.0719 1.1048 1.0311 1.0859 1.1027 1.1044 1.0945 1.1046 1.0904 1.0902 1.1095 1.0932 1.0941 1.0797 1.0788 0.0010 0.0023 0.0034 0.0080 0.0205 0.0214 0.0521 0.0425 0.0531 0.0378 0.0378 0.0517 0.1261 0.1355 0.0711 0.1986 0.2027 0.3780 0.5473 0.2774 0.3405 0.7418 0.3645 0.6813 0.8069 0.5941 1.1122 0.5460 0.8800 0.6470 0.5263 0.5874 0.9441 1.4130 1.5911 1.4190 1.8563 1.5816 1.9001 1.8166 1.9394 0.5069 2.4273 2.6085 0.9004 0.6960 1.9605 1.5323 3.5419 1.6044 1.0127 0.8321 1.1284 1.1630 1.3465 1.8742 1.4152 1.5182 2.7627 1.6848 3.7076 2.1381 1.8137 1.4524 2.5680 2.2750 2.2533 2.0058 2.3707 1.6127 2.5378 2.3247 2.0088 2.0000 2.8203 2.1789 1.6661 1.7808 3.2705 1.5995 1.7434 2.4068 2.3361 1.6611 1.6519 1.7605 4.4227 4.0039 9.3813 10.2046 17.4179 10.5488 20.1138 22.9012 6.2674 6.4229 6.5167 6.8224 6.4264 6.7997 6.9253 6.9774 7.0730 7.2798 7.2042 7.2063 7.4072 7.3763 7.4197 9.3779 9.4743 0.1454 1.1726 0.2070 2.1536 0.3717 0.1460 2.1808 0.1803 2.4669 3.5072 4.4198 0.3429 2.0427 1.0728 0.2933 2.7568 1.7282 1.5037 3.5019 0.8910 0.8865 1.8128 0.1538 11.2965 8.0452 4.5069 6.7916 19.1844 23.7662 55.4007 101.7948 6.0958 34.9552 18.9237 19.1635 21.5176 6.8887 2.7061 9.0898 14.0690 5.2385 0.4706 26.4429 47.6445 33.4844 6.5811 10.8193 0.7922 3.9184 23.8184 6.7532 3.0728 25.9649 7.2627 3.5058 8.7681 5.6832 10.9157 7.6017 3.4437 7.7332 30.2642 29.5914 14.0502 36.8854 20.2579 91.9707 21.5353 218.7273 51.1392 30.5891 5.7763 17.9026 9.3529 2.5323 40.7815 12.1111 0.8550 6.6886 8.1215 11.2458 38.6214 25.9950 0.5018 6.2087 2.3349 337.1051 31.7739 1014.5061 2.2442 302.8673 0.2741 808.0803 385.5569 49.0210 37.3097 14.1687 8.7429 19.0313 9.5855 70.8619 50.6842 10.7753 4.8057 20.6044 24.9171 2.5839 12.7288 2.5485 104.7506 92.8284 2.5119 4.3206 3.0896 1.2576 2.7191 0.8919 0.1822 0.8192 0.7281 0.0971 0.1171 0.2065 0.4410 1.6619 0.2845 0.9154 3.2512 4.3501 3.3255 0.9628 0.9330 3.6818 0.1043 1.0455 1.6087 1.7601 3.7095 3.4950 0.6779 2.5536 1.1792 2.4607 3.0932 4.2280 0.9954 3.6655 7.7948 15.5279 2.1981 0.5875 5.5413 0.3453 14.1830 21.2297 1.2274 2.4268 3.2069 10.1082 7.0191 2.7716 1.2946 4.2582 3.3540 3.7076 1.4427 1.3062 1.6072 8.0162 5.9614 0.2986 0.8020 8.5459 2.2715 12.0384 4.7241 3.1124 21.9118 4.5011 35.9869 15.8860 3.2770 1.9030 0.6374 12.0095 3.3061 7.1517 3.6282 3.3145 2.0298 22.1373 11.2046 19.9492 11.9062 32.7462 23.0951 0.7537 18.7954 0.4659 156.4082 4.3399 13.5309 78.8499 11.4385 25.1930 76.0693 136.6776 105.4317 89.3967 138.5808 70.3968 144.2470 16.9314 81.4841 92.5433 72.3737 71.4689 41.3103 62.4755 69.2905 52.1228 66.0670 0.7473 0.7349 0.7495 0.7467 0.7433 0.7493 0.5581 0.3600 0.7349 0.5974 0.7264 0.7347 0.5948 0.6942 0.7102 0.1755 0.2387 0.7304 0.2786 0.2876 0.2814 0.1810 0.7213 0.6686 0.2536 0.6925 0.2836 0.5821 0.6006 0.2971 0.7131 0.4481 0.4928 0.6804 0.5171 0.1114 0.4130 0.1076 0.1291 0.5655 0.1969 0.4070 0.0894 0.2587 0.2914 0.7223 0.3105 0.7188 0.4161 0.5387 0.7185 0.7499 0.6905 0.7497 0.3858 0.3462 0.7495 0.0588 0.5767 0.7475 0.7453 0.2101 0.7274 0.1642 0.1077 0.6523 0.1914 0.7484 0.4036 0.4767 0.7307 0.3823 0.5307 0.3676 0.6040 0.6590 0.6883 0.5519 0.7104 0.7478 0.7412 0.5521 0.0967 0.7227 0.7498 0.3902 0.7486 0.6842 0.3233 0.7060 0.1675 0.4770 0.4277 0.2244 0.1271 0.0575 0.2230 0.7500 0.0674 0.1893 0.5865 0.7496 0.4611 0.7327 0.7211 0.1903 0.7488 0.1551 0.1573 0.3078 0.2147 0.8554 0.8472 0.8568 0.8550 0.8528 0.8567 0.7164 0.5294 0.8472 0.7480 0.8415 0.8471 0.7460 0.8195 0.8306 0.2986 0.3854 0.8442 0.4358 0.4467 0.4392 0.3066 0.8381 0.8014 0.4046 0.8183 0.4419 0.7358 0.7505 0.4581 0.8325 0.6189 0.6603 0.8098 0.6817 0.2005 0.5846 0.1943 0.2287 0.7224 0.3290 0.5785 0.1641 0.4111 0.4513 0.8388 0.4739 0.8364 0.5876 0.7002 0.8362 0.8570 0.8169 0.8570 0.5568 0.5144 0.8568 0.1111 0.7315 0.8555 0.8541 0.3473 0.8422 0.2821 0.1945 0.7895 0.3214 0.8561 0.5751 0.6457 0.8444 0.5532 0.6934 0.5376 0.7531 0.7944 0.8154 0.7113 0.8307 0.8557 0.8513 0.7115 0.1763 0.8390 0.8570 0.5614 0.8563 0.8125 0.4887 0.8276 0.2869 0.6459 0.5991 0.3665 0.2255 0.1088 0.3647 0.8571 0.1263 0.3184 0.7394 0.8569 0.6312 0.8458 0.8379 0.3198 0.8563 0.2685 0.2718 0.4708 0.3535 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 6 6 6 6 6 6 6 6 6 1 6 6 8 7 6 6 6 8 7 1 6 7 16 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 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 14.00307 31.97207 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 4268.2492 12469.1393 14122.7227 0.99989 0.01450 0.00062 -0.01451 0.99976 0.01640 -0.00038 -0.01641 0.99987 1 0.02029 0.00695 0.00613 0.42283 0.14474 0.12779 33.45 40.75 57.35 88.06 120.39 123.30 132.93 173.08 206.76 250.32 275.40 286.51 340.53 348.95 368.42 383.49 449.46 471.85 519.92 566.12 570.72 629.46 656.88 677.48 755.96 813.01 850.05 871.73 905.67 938.36 980.45 992.14 998.42 1027.21 1037.94 1108.41 1119.89 1144.46 1169.72 1187.55 1207.59 1227.80 1260.44 1276.63 1361.36 1382.17 1425.57 1497.52 1532.45 1556.13 1571.59 1574.21 1588.47 1597.23 1602.56 1613.32 1658.68 1704.80 1711.91 1734.42 1798.09 1841.19 1861.47 1899.38 1909.11 1920.46 1957.77 1973.67 2005.46 2021.20 2077.85 2092.14 2143.91 2154.78 2167.47 2181.45 2186.44 2245.12 2281.42 2312.51 2321.36 2326.42 2333.57 2353.20 2360.28 2379.74 2392.84 2440.43 2524.30 2544.53 2617.52 2624.81 2795.57 2881.92 4605.26 4616.41 4621.72 4657.89 4679.50 4690.55 4697.51 4711.40 4764.99 4812.08 4818.07 4819.11 4843.14 4869.02 4881.33 5524.22 5554.92 0.335447 0.354383 0.355327 0.285802 -1326.109627 -1326.090691 -1326.089747 -1326.159272 2.331880D-04 MUNgauss RevisionA2.1 retrievium 03-May-2021 DUDE CCc1ccc(cc1)[C@@H]2CC(=O)Nc3c2c(=O)[nH]c(n3)SC C04944180 RHF 6-31G(d) (6D,10F) C1 315.104149 |X|Y|Z| 41.059523 29.024236 78.988867 45.489747 16 6 7 13 3 |36.858105| |12.422576|36.858105| |7.503134|12.584021|36.858105| |5.677379|7.527812|13.693708|36.858105| |4.167395|5.003436|7.880290|13.782048|36.858105| |3.726654|4.392631|6.747489|7.884887|13.673768|36.858105| |4.143934|4.999799|7.877479|6.920040|7.999141|13.717198|36.858105| |5.627974|7.534679|13.740260|8.018553|6.922628|7.885316|13.731191|36.858105| |2.888125|3.247304|4.376390|5.006565|7.557263|12.447969|7.416789|4.960588|36.858105| |2.788339|3.047930|3.993687|4.785774|7.252323|8.996099|5.699823|4.245368|17.595296|0.500000| |2.619187|2.852343|3.659019|3.840023|4.985862|7.395264|6.381989|4.373803|12.393967|0.248834|36.858105| |2.435977|2.695519|3.363237|3.354565|4.063179|5.725374|5.825862|4.154846|7.417500|0.153782|12.591561|36.858105| |2.334280|2.538949|3.070286|2.960683|3.411791|4.545346|5.011521|3.829257|5.228614|0.118218|7.953501|15.962043|73.516695| |2.297475|2.601842|3.213785|3.254374|3.926885|5.249578|5.121632|3.838796|6.699661|0.140063|7.820935|13.854422|15.142480|53.358707| |2.303227|2.641996|3.292240|3.504503|4.392734|5.617012|4.881170|3.734702|7.620156|0.160625|6.792312|7.825755|9.652385|18.864965|36.858105| |2.523838|2.894827|3.729919|4.231003|5.839016|7.531965|5.499000|4.093362|12.554628|0.250731|7.686347|6.661637|8.368500|10.927003|14.071329|36.858105| |2.379376|2.724936|3.402248|4.037646|5.413053|5.700521|4.254274|3.481460|7.395610|0.197658|5.037129|4.442619|6.183290|7.067436|7.966978|13.243662|36.858105| |2.432936|2.749242|3.402438|4.241752|5.735866|5.349263|3.917304|3.326855|6.393172|0.197816|4.385484|3.702721|5.349894|5.482929|5.393988|8.034024|15.859238|73.516695| |2.106472|2.414064|2.897148|3.294840|4.037204|4.216745|3.477114|2.967932|5.021913|0.131394|3.971065|3.844645|5.557488|6.489718|7.258003|8.035425|13.608526|15.090474|53.358707| |2.001491|2.278671|2.677101|3.066815|3.649819|3.635987|3.038723|2.676662|4.145397|0.113104|3.346843|3.208217|4.779897|5.192396|5.257438|5.827464|9.346504|14.019483|25.961237|0.500000| |1.989402|2.281182|2.704043|2.940291|3.484218|3.816886|3.348357|2.856131|4.495391|0.112053|3.874352|4.085644|5.960355|7.499445|8.472946|6.995246|7.865336|9.708673|19.251987|0.258370|36.858105| |2.053961|2.355038|2.823946|2.985218|3.551083|4.151073|3.761628|3.105073|5.018578|0.117830|4.596046|5.298376|7.491423|11.306132|13.927936|7.868710|6.739840|8.420323|11.223263|0.165120|14.896952|53.358707| |1.729124|1.963470|2.240266|2.395889|2.702650|2.852341|2.604334|2.325953|3.177661|0.082137|2.869096|3.047306|4.722098|5.233409|4.868825|4.252468|4.786190|6.968300|9.857108|0.195383|10.824855|9.733370|388.023441| |1.634188|1.845798|2.083832|2.157189|2.391025|2.595627|2.474479|2.216977|2.862871|0.072578|2.738461|3.077932|4.929046|5.369830|4.506081|3.648327|3.677781|5.429976|6.446623|0.120971|6.900691|9.034847|74.868559|36.858105| |17.553646|8.766161|6.797830|6.005257|4.396429|3.760472|3.949865|5.002281|2.941379|0.080908|2.629318|2.385521|4.022046|3.055006|2.278471|2.543735|2.431787|4.511994|2.897462|0.056516|1.981117|2.757719|12.213961|1.605015|0.500000| |17.553839|8.768532|6.797188|5.048747|3.975340|3.759528|4.358476|5.920842|2.933850|0.078112|2.741416|2.556023|4.422613|3.213038|2.317848|2.517208|2.322876|4.174628|2.793101|0.053735|1.957019|2.787630|12.045607|1.618773|0.301880|0.500000| |17.541396|8.771854|5.477173|4.432408|3.415374|3.093849|3.401767|4.408662|2.488334|0.066971|2.284978|2.157649|3.708930|2.797905|2.059840|2.226156|2.122822|3.855317|2.603330|0.050888|1.817783|2.541819|11.423920|1.525758|0.301113|0.301060|0.500000| |8.855494|17.539699|8.916088|7.106448|4.717048|3.955686|4.217955|5.685297|3.018667|0.079838|2.609153|2.466130|4.096519|3.308761|2.521939|2.773846|2.696224|4.904312|3.288647|0.064256|2.260789|3.116450|14.012582|1.829949|0.210737|0.173045|0.213117|0.500000| |8.855853|17.541972|8.915881|5.660299|4.211401|3.955275|4.723576|7.147464|3.011023|0.077179|2.718148|2.654723|4.519169|3.511000|2.575435|2.740049|2.551146|4.482510|3.139498|0.060281|2.225487|3.159619|13.761844|1.850270|0.173027|0.210858|0.213059|0.304075|0.500000| |5.585632|6.979862|8.907037|17.690094|8.961798|5.631274|4.974369|5.675236|4.100031|0.113661|3.230194|2.848408|4.525150|3.810926|3.044155|3.631798|3.659189|7.096267|4.166578|0.081411|2.701960|3.644529|16.080077|2.016141|0.175337|0.129981|0.125775|0.211956|0.143265|0.500000| |3.559932|4.089290|5.629301|8.949623|17.731306|8.917039|5.672685|4.978930|7.071880|0.217512|4.604733|3.695048|5.498895|4.962083|4.242443|5.877171|6.126926|13.121578|5.949280|0.112294|3.579206|4.775968|19.759677|2.389407|0.106899|0.093584|0.083672|0.112045|0.097080|0.217185|0.500000| |3.550453|4.102209|5.648177|4.978052|5.653147|8.859346|17.726690|9.002519|6.793209|0.142798|7.145156|7.422854|11.842537|8.106238|5.076260|5.242250|3.913045|6.232306|4.495466|0.079576|3.306211|5.262669|18.368207|2.531909|0.093160|0.106306|0.083556|0.097496|0.112770|0.107913|0.124008|0.500000| |5.497183|6.979882|8.920455|5.672980|4.975895|5.634331|8.949561|17.692012|4.056992|0.097699|3.837302|3.841895|6.622712|4.815107|3.325686|3.479551|2.980876|5.028303|3.574310|0.066224|2.588010|3.862361|15.352123|2.106043|0.128038|0.170514|0.124422|0.144027|0.214232|0.124320|0.107932|0.219326|0.500000| |2.794014|2.964880|3.787545|3.863897|4.820699|6.942623|6.614162|4.615660|8.700141|0.204206|17.629218|9.022608|13.305282|7.857093|4.987489|5.548494|4.066553|6.642824|4.479456|0.079476|3.198174|5.015407|17.623135|2.389115|0.077965|0.083089|0.067163|0.073935|0.078240|0.089934|0.120464|0.210894|0.113960|0.500000| |2.316777|2.482149|3.077659|3.280134|4.169447|5.489371|4.704362|3.518884|8.871994|0.227133|17.512625|9.132598|11.799971|9.087863|6.130482|6.799342|4.849589|7.621010|5.311428|0.092349|3.793568|6.000399|20.255657|2.709195|0.065232|0.066949|0.056911|0.064069|0.065690|0.079327|0.113251|0.141203|0.087541|0.302762|0.500000| |2.133804|2.410512|2.893230|2.872845|3.330595|4.227973|4.315770|3.432002|4.970892|0.110838|5.698100|9.357268|13.811368|26.002500|9.331049|5.854745|4.298636|6.094870|5.754230|0.096515|5.157228|10.712683|27.457254|4.284650|0.057447|0.060937|0.053663|0.062821|0.067436|0.069728|0.086230|0.139950|0.090767|0.128466|0.143021|0.500000| 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