Version2.2 2021-02-10T14:41:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@@H](C(=O)NNC(=O)C(=O)NCc2ccco2)Sc3ccccc3 C12894698 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@@H](C(=O)NNC(=O)C(=O)NCc2ccco2)Sc3ccccc3 C01[X(C21H19N3O4S1)] 138 C1 477 O=C(C(=O)NCc1ccco1)NNC(=O)[C@H](c1ccccc1)Sc1ccccc1 O=C(C(=O)NCc1ccco1)NNC(=O)[C@H](c1ccccc1)Sc1ccccc1 O=C(NNC(=O)C(=O)NCc1occc1)[C@@H](Sc2ccccc2)c3ccccc3 InChIKey=UUSKVAMNCBFYMN-SFHVURJKSA-N InChI=1S/C21H19N3O4S/c25-19(23-24-21(27)20(26)22-14-16-10-7-13-28-16)18(15-8-3-1-4-9-15)29-17-11-5-2-6-12-17/h1-13,18H,14H2,(H,22,26)(H,23,25)(H,24,27)/t18-/m0/s1 InChI=1/C21H19N3O4S/c25-19(23-24-21(27)20(26)22-14-16-10-7-13-28-16)18(15-8-3-1-4-9-15)29-17-11-5-2-6-12-17/h1-13,18H,14H2,(H,22,26)(H,23,25)(H,24,27)/t18-/m0/s1/f/h22-24H c1ccc(cc1)[C@@H](C(=O)NNC(=O)C(=O)NCc2ccco2)Sc3ccccc3 C01[X(C21H19N3O4S1)] 138 C01 477 O=C(C(=O)NCc1ccco1)NNC(=O)[C@H](c1ccccc1)Sc1ccccc1 O=C([C]([NH]CC1=[CH][CH]=CO1)=O)NNC(=O)[C@H]([C]1[CH][CH][CH][CH][CH]1)S[C]1[CH][CH][CH][CH][CH]1 O=C(NNC(=O)C(=O)NCc1occc1)[C@@H](S[C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3 InChIKey=UUSKVAMNCBFYMN-SFHVURJKSA-N InChI=1S/C21H19N3O4S/c25-19(23-24-21(27)20(26)22-14-16-10-7-13-28-16)18(15-8-3-1-4-9-15)29-17-11-5-2-6-12-17/h1-13,18H,14H2,(H,22,26)(H,23,25)(H,24,27)/t18-/m0/s1 InChI=1/C21H19N3O4S/c25-19(23-24-21(27)20(26)22-14-16-10-7-13-28-16)18(15-8-3-1-4-9-15)29-17-11-5-2-6-12-17/h1-13,18H,14H2,(H,22,26)(H,23,25)(H,24,27)/t18-/m0/s1/f/h22-24H 2734.2710670056 -1666.5992616 1-A 16509.8065 107 370 477 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.94074 -20.62930 -20.55931 -20.54967 -20.54846 -15.63230 -15.63099 -15.60131 -11.37176 -11.36881 -11.36487 -11.28810 -11.28483 -11.28439 -11.28323 -11.25863 -11.25321 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509.6667 544.8258 561.3077 567.2000 598.5902 618.9516 657.7711 659.3931 674.8882 676.2890 678.2902 695.4996 756.8096 765.7334 773.2887 775.9979 815.8525 825.0449 848.1526 857.6511 865.8445 875.3000 911.6107 921.8641 946.0940 948.8115 957.7425 960.9443 972.1444 1006.5877 1012.8931 1033.9865 1046.7465 1058.2569 1073.6627 1090.6732 1091.6717 1095.1199 1105.0984 1108.2420 1110.1706 1124.4318 1129.6953 1130.6514 1133.5182 1142.0332 1178.8455 1187.6060 1207.0861 1211.4073 1212.4426 1213.0409 1231.4962 1277.7025 1291.2530 1296.7059 1302.1583 1308.1264 1327.7387 1330.9177 1344.8791 1358.2811 1383.2209 1406.8578 1430.3026 1449.0902 1464.4209 1476.7233 1501.2985 1527.1199 1561.1641 1602.8243 1621.2399 1622.0761 1654.5702 1669.1999 1670.4579 1706.8799 1721.1827 1760.2954 1774.2916 1785.1992 1791.3969 1809.0935 1818.8766 1952.1551 1986.7824 2015.9781 3247.7108 3263.4427 3339.9789 3352.7826 3357.4203 3364.0937 3369.5160 3376.2379 3381.2763 3386.6014 3389.9811 3396.6822 3417.7225 3437.4893 3449.8908 3483.2676 3854.5842 3864.0266 3880.8365 6.0059 6.4359 6.3803 5.2415 5.5637 4.0752 4.4815 5.6102 5.4405 7.3864 9.8529 8.1918 8.1788 6.3372 6.0672 6.6336 6.2614 5.7928 4.9938 5.7984 6.2502 6.6453 5.6056 4.0943 4.8086 2.7486 5.2098 3.7992 2.9218 7.6726 1.4149 5.4022 4.2780 3.7477 6.1779 8.6418 6.0681 1.2556 2.6748 2.1842 5.7590 2.0499 4.2287 5.2942 3.6805 2.5319 2.3631 3.8031 1.8936 1.5320 1.4937 2.4693 5.9856 7.5083 3.5237 2.3095 2.0945 1.2497 1.2483 6.2784 1.7515 2.4348 3.9060 1.6196 1.3900 4.0196 5.8756 5.9451 2.0626 1.3847 2.1873 1.3847 2.9738 1.4610 1.3319 2.0011 3.0288 1.7345 1.7838 2.8061 2.5448 2.8420 2.5949 3.2335 1.9168 1.8700 2.2139 1.1651 1.1527 1.4914 1.9309 3.0737 1.5658 1.4985 1.9347 1.4923 1.5814 1.3254 1.6528 1.3563 1.3949 2.5125 2.0336 1.0903 2.1241 2.0347 1.5594 1.9686 4.5926 1.8056 2.3605 5.0660 5.1664 5.1153 5.1509 6.2420 9.9663 11.8274 11.2190 1.0699 1.0856 1.0982 1.0881 1.0870 1.0898 1.0910 1.0931 1.0947 1.0962 1.0978 1.0974 1.0948 1.0938 1.0990 1.1063 1.0792 1.0786 1.0795 0.0001 0.0007 0.0012 0.0016 0.0033 0.0035 0.0045 0.0081 0.0086 0.0175 0.0274 0.0330 0.0595 0.0838 0.1089 0.1340 0.1445 0.1804 0.1848 0.2694 0.3414 0.3963 0.3777 0.2870 0.3797 0.2227 0.6331 0.4639 0.3623 0.9912 0.2087 0.8268 0.7482 0.6957 1.1710 1.8244 1.3697 0.3201 0.6852 0.5861 1.5519 0.5557 1.2052 1.7866 1.2715 0.8920 0.8384 1.4915 0.7594 0.6493 0.6474 1.0907 2.7019 3.6763 1.7643 1.2180 1.1109 0.6754 0.6791 3.4959 1.0456 1.4717 2.4604 1.0456 0.9172 2.7300 4.1180 4.1744 1.4575 0.9964 1.5828 1.0055 2.2153 1.0985 1.0032 1.5149 2.3274 1.4202 1.4824 2.4090 2.2003 2.4615 2.2497 2.8893 1.8437 1.8370 2.1932 1.1639 1.1622 1.5490 2.0151 3.2755 1.7021 1.6892 2.2561 1.7987 1.9566 1.6747 2.1236 1.8011 1.9166 3.6079 3.0781 1.6885 3.2928 3.2818 2.5600 3.2365 7.8833 3.1516 4.3096 9.3965 9.7009 9.6718 9.9324 12.1669 22.3775 27.5068 26.8643 6.6492 6.8122 7.2180 7.2064 7.2192 7.2664 7.2979 7.3415 7.3737 7.4076 7.4333 7.4600 7.5349 7.6149 7.7063 7.9087 9.4469 9.4887 9.5790 0.0384 0.3198 0.9940 0.1447 1.5231 0.4011 0.0726 0.1553 0.2197 3.3652 1.9226 0.3567 2.2710 3.7325 4.6925 2.9176 2.7677 0.9168 0.2729 7.2118 5.1817 0.4571 6.4135 8.0172 17.0257 8.3378 8.6112 4.2127 0.1837 95.7560 16.1223 17.6415 6.2720 28.3081 38.2322 62.3401 9.1955 48.5221 9.3542 85.4352 6.2033 103.7357 7.3583 8.3196 7.5938 51.4105 7.6918 19.1209 26.8329 68.9892 15.5148 75.2505 14.3171 2.0122 12.4899 6.9927 1.7899 0.1790 0.7096 6.9514 10.0248 25.6408 24.8873 0.1085 3.7792 8.0313 2.7974 0.4208 16.0670 0.0591 9.1310 0.4363 5.4216 0.3621 0.5427 2.3062 1.7926 0.4168 1.8144 0.6106 14.4601 12.4774 2.2363 33.9999 76.6176 33.6249 255.0664 4.9077 0.6619 2.5253 6.2368 18.0402 20.2135 4.7116 12.7835 44.2575 2.4437 2.5822 15.1537 7.5483 35.1285 6.7934 11.6262 13.0366 11.2980 19.1979 269.7814 84.2749 23.7368 344.7074 70.5519 0.8047 1.9007 0.9453 2.7223 2.4995 530.3524 138.1320 79.2237 33.9220 7.2604 1.8748 5.5042 0.0952 4.0223 13.1515 26.5860 32.9882 34.0900 24.2806 8.4800 2.0791 5.4074 1.0131 2.9972 35.0309 76.5174 98.5004 1.0003 1.8459 1.7707 1.8179 3.0307 3.8403 5.1851 5.9883 2.1676 2.5278 1.5683 2.9315 2.4339 5.1756 0.8834 0.9283 1.3103 2.3433 6.1477 1.6063 1.6004 1.1688 0.3620 0.7700 0.8434 1.7414 2.7889 1.1492 0.1112 1.3858 1.4210 2.7386 0.5919 1.0453 1.4056 2.3889 2.0676 0.8668 1.1862 2.3772 7.6387 2.3303 4.5868 3.5465 3.1531 1.7881 0.5351 1.5957 14.9601 0.7014 1.5231 2.2977 7.2061 4.5109 21.6824 6.2888 4.2259 2.1601 2.4340 4.8991 1.9963 5.6124 9.7327 1.7909 0.8554 5.5606 18.8246 48.2029 1.3002 0.6239 3.3511 1.0530 11.7603 2.8865 0.5025 9.3505 4.0211 0.2529 0.5254 11.1820 3.1656 7.9709 11.3221 4.4190 4.9746 17.9171 2.4688 4.3711 5.2380 0.9325 16.1448 9.0616 8.6545 26.1412 1.0061 4.4581 7.0135 1.0221 9.9876 3.2291 2.7757 10.2153 1.0794 16.5909 1.1237 0.5464 1.0072 0.3496 67.4346 3.1822 1.4515 6.3694 8.2317 49.8706 57.4480 16.9982 2.3771 9.2683 7.5885 123.7663 22.6410 33.4377 33.4318 45.3272 84.7207 116.5640 88.4336 71.7596 125.7859 223.5361 174.1009 66.4284 73.2706 59.6418 110.0632 42.9988 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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 6 6 6 6 6 6 6 1 6 8 7 7 6 8 6 8 7 6 6 6 6 6 8 16 6 6 6 6 6 6 1 1 1 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 1.00783 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 31.97207 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 9157.7861 23024.6084 28275.1767 0.99998 -0.00121 0.00547 0.00121 1.00000 0.00056 -0.00547 -0.00055 0.99998 1 0.00946 0.00376 0.00306 0.19707 0.07838 0.06383 8.79 19.84 26.01 33.15 45.61 54.88 59.15 71.03 74.63 91.15 98.77 118.92 159.85 215.53 251.14 266.44 284.75 330.82 360.62 404.04 438.11 457.72 486.56 496.28 526.75 533.61 653.40 655.02 660.05 673.72 719.82 733.30 783.88 807.60 816.07 861.24 890.53 946.39 948.72 971.01 973.03 975.91 1000.67 1088.88 1101.72 1112.59 1116.49 1173.83 1187.06 1220.30 1233.97 1245.76 1259.36 1311.60 1326.36 1361.22 1365.13 1377.98 1382.58 1398.70 1448.26 1457.33 1487.68 1506.03 1522.60 1544.76 1569.24 1570.67 1575.63 1589.99 1594.51 1597.29 1617.81 1625.38 1626.76 1630.88 1643.13 1696.10 1708.70 1736.73 1742.94 1744.43 1745.30 1771.85 1838.33 1857.83 1865.67 1873.52 1882.10 1910.32 1914.89 1934.98 1954.26 1990.15 2024.15 2057.89 2084.92 2106.98 2124.68 2160.03 2197.18 2246.17 2306.11 2332.60 2333.81 2380.56 2401.61 2403.42 2455.82 2476.40 2532.67 2552.81 2568.50 2577.42 2602.88 2616.96 2808.72 2858.54 2900.54 4672.73 4695.37 4805.48 4823.91 4830.58 4840.18 4847.98 4857.65 4864.90 4872.56 4877.43 4887.07 4917.34 4945.78 4963.62 5011.65 5545.89 5559.47 5583.66 0.401455 0.426226 0.427171 0.338134 -1666.197807 -1666.173035 -1666.172091 -1666.261128 2.986316D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE c1ccc(cc1)[C@@H](C(=O)NNC(=O)C(=O)NCc2ccco2)Sc3ccccc3 C12894698 RHF 6-31G(d) (6D,10F) C1 409.109628 |X|Y|Z| 106.227573 63.555087 34.442043 61.492973 26 6 7 8 16 21 3 1 1 |36.858105| |13.752221|36.858105| |7.942722|13.758476|36.858105| |6.843881|7.905919|13.706869|36.858105| |7.929934|6.873583|7.946070|13.701352|36.858105| |13.752834|7.949257|6.890351|7.917552|13.758215|36.858105| |4.425474|5.013203|7.557873|12.522534|7.516966|5.004408|36.858105| |4.003578|4.808358|7.373572|8.942311|5.615072|4.206324|17.601077|0.500000| |3.759197|3.961927|5.192338|7.585465|6.385455|4.424107|12.452082|0.249347|36.858105| |3.307030|3.339318|4.099354|5.686222|5.522273|3.986648|7.863103|0.167627|16.022755|73.516695| |3.553682|3.810894|4.844315|6.139919|5.201363|3.979337|7.884021|0.210332|13.813515|15.051600|53.358707| |3.055220|3.144456|3.707555|4.464632|4.214617|3.437476|5.159257|0.136590|8.056226|12.598085|18.963890|53.358707| 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|1.971146|1.865973|1.955205|2.202948|2.381268|2.225331|2.251673|0.058265|2.704791|5.264749|3.821441|4.620265|4.169044|6.984941|5.702412|9.236222|10.556038|12.759043|36.858105| |1.790812|1.710223|1.803006|2.028201|2.165782|2.010304|2.109095|0.054818|2.516238|4.967540|3.496476|4.150963|3.535771|5.821327|4.627304|8.215372|7.303443|7.322101|14.218705|36.858105| |1.741124|1.646183|1.721538|1.936836|2.096265|1.964403|1.994963|0.051459|2.333171|4.638639|3.156340|3.615814|3.048834|5.219677|3.678957|6.334378|5.749509|5.140316|8.573782|13.218086|36.858105| |1.875112|1.746361|1.806811|2.035872|2.248134|2.134870|2.054390|0.052562|2.388055|4.714066|3.220823|3.661718|3.178192|5.652076|3.736640|6.094567|6.170150|5.344660|8.773410|8.600172|14.240078|36.858105| |2.039856|1.895623|1.959286|2.209917|2.448062|2.327330|2.211137|0.056600|2.605951|5.075154|3.596692|4.193383|3.806649|6.813205|4.668671|7.236890|8.600138|7.882859|14.121570|8.634275|8.627668|14.152897|73.516695| 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|2.010171|2.168803|2.564845|2.819505|2.492639|2.124854|3.601206|0.105374|3.530809|6.320896|4.304555|3.839875|2.425018|4.020594|2.208859|4.069830|2.642710|1.762512|1.735356|1.742241|1.658566|1.615380|2.942382|29.673117|6.857240|7.940936|13.746201|36.858105| |2.114081|2.241518|2.656732|3.034624|2.736272|2.288931|3.964709|0.110244|4.094426|7.769934|4.777909|4.302097|2.722371|4.481933|2.476474|4.558269|2.941494|1.950627|1.940499|1.957751|1.866716|1.811706|3.287129|33.395751|7.924396|6.878473|7.938184|13.749680|36.858105| |2.468411|2.611598|3.169154|3.788481|3.383277|2.728001|5.267431|0.138565|5.357362|10.418233|5.694241|4.906008|3.101826|5.181239|2.719373|4.873938|3.222342|2.092693|2.079848|2.068417|1.980210|1.949677|3.560850|48.958839|13.701335|7.925812|6.863129|7.928304|13.746553|36.858105| |17.716941|8.912016|5.647006|4.936834|5.642177|8.911338|3.540984|0.091041|3.118916|5.003919|4.086682|3.630991|2.770818|5.771192|2.307232|3.659167|3.105707|1.965783|1.861709|1.691066|1.653753|1.789128|3.450902|21.835093|2.423577|2.253662|1.944319|1.807937|1.890920|2.171614|0.500000| |8.907105|17.716653|8.927241|5.634429|4.952261|5.647807|4.093464|0.114337|3.328972|5.067436|4.473764|3.776758|2.701235|5.336145|2.227563|3.627257|2.885404|1.828778|1.710790|1.574718|1.515583|1.601625|3.080687|24.234653|2.734024|2.651215|2.252486|2.025296|2.060133|2.351546|0.214613|0.500000| |5.650615|8.931812|17.700460|8.904935|5.645881|4.959730|7.028881|0.226630|4.811718|6.731746|6.330347|4.817794|3.189507|6.018474|2.543812|4.214481|3.146798|1.967035|1.835926|1.707620|1.622739|1.685570|3.235763|36.077709|3.983177|3.902562|3.127236|2.707037|2.731317|3.202530|0.124235|0.215873|0.500000| 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