Version2.2
2021-02-10T11:02:15Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
25-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1c(sc(c1C#N)NC(=O)c2ccc(cc2)S(=O)(=O)N3C[C@H](O[C@H](C3)C)C)C C17995134
RHF
6-31G(d)
(6D,7F)
Cc1c(sc(c1C#N)NC(=O)c2ccc(cc2)S(=O)(=O)N3C[C@H](O[C@H](C3)C)C)C
C01[X(C20H23N3O4S2)]
150
C1
489
N#Cc1c(NC(=O)c2ccc(cc2)S(=O)(=O)N2C[C@H](C)O[C@@H](C2)C)sc(c1C)C
N#Cc1c(NC(=O)c2ccc(cc2)S(=O)(=O)N2C[C@H](C)O[C@@H](C2)C)sc(c1C)C
C[C@H]1CN(C[C@@H](C)O1)[S](=O)(=O)c2ccc(cc2)C(=O)Nc3sc(C)c(C)c3C#N
InChIKey=PAHXOMWGYRZQCF-BETUJISGSA-N
InChI=1S/C20H23N3O4S2/c1-12-10-23(11-13(2)27-12)29(25,26)17-7-5-16(6-8-17)19(24)22-20-18(9-21)14(3)15(4)28-20/h5-8,12-13H,10-11H2,1-4H3,(H,22,24)/t12-,13+
InChI=1/C20H23N3O4S2/c1-12-10-23(11-13(2)27-12)29(25,26)17-7-5-16(6-8-17)19(24)22-20-18(9-21)14(3)15(4)28-20/h5-8,12-13H,10-11H2,1-4H3,(H,22,24)/t12-,13+/f/h22H
Cc1c(sc(c1C#N)NC(=O)c2ccc(cc2)S(=O)(=O)N3C[C@H](O[C@H](C3)C)C)C
C01[X(C20H23N3O4S2)]
150
C01
489
N#Cc1c(NC(=O)c2ccc(cc2)S(=O)(=O)N2C[C@H](C)O[C@@H](C2)C)sc(c1C)C
N#C[C]1[C](SC(=[C]1C)C)NC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1C[C@H](C)O[C@@H](C1)C
C[C@H]1CN(C[C@@H](C)O1)[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)C(=O)N[C]3SC(=C(C)[C]3C#N)C
InChIKey=PAHXOMWGYRZQCF-BETUJISGSA-N
InChI=1S/C20H23N3O4S2/c1-12-10-23(11-13(2)27-12)29(25,26)17-7-5-16(6-8-17)19(24)22-20-18(9-21)14(3)15(4)28-20/h5-8,12-13H,10-11H2,1-4H3,(H,22,24)/t12-,13+
InChI=1/C20H23N3O4S2/c1-12-10-23(11-13(2)27-12)29(25,26)17-7-5-16(6-8-17)19(24)22-20-18(9-21)14(3)15(4)28-20/h5-8,12-13H,10-11H2,1-4H3,(H,22,24)/t12-,13+/f/h22H
3023.4809143665
-2028.514704
1-A
21774.6492
114
375
489
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.05300 0.10302 0.10928 0.16485 0.17170 0.19802 0.20772 0.21637 0.22351 0.23286 0.23660 0.23778 0.24320 0.25212 0.26366 0.27025 0.27316 0.27455 0.28385 0.29238 0.29768 0.30083 0.30222 0.30346 0.30517 0.30726 0.31431 0.31874 0.32919 0.32994 0.33188 0.33611 0.33982 0.34508 0.35082 0.35321 0.35778 0.36288 0.37466 0.37980 0.39077 0.39801 0.40722 0.41087 0.41633 0.41992 0.42696 0.43631 0.44491 0.45373 0.46181 0.46529 0.46816 0.48454 0.49087 0.52007 0.52967 0.53519 0.54619 0.55592 0.57134 0.58981 0.61037 0.63047 0.65186 0.66266 0.67887 0.69175 0.69753 0.70212 0.71316 0.71735 0.72391 0.72661 0.73200 0.73233 0.73758 0.74323 0.74849 0.75951 0.76172 0.76416 0.77085 0.77469 0.78155 0.78327 0.79252 0.79641 0.80122 0.80711 0.81997 0.83340 0.83636 0.84061 0.84776 0.84969 0.85926 0.86600 0.86700 0.87828 0.89458 0.90358 0.91842 0.92401 0.92698 0.92944 0.93512 0.94490 0.94591 0.95261 0.96011 0.96226 0.97029 0.97722 0.98643 0.99974 1.00668 1.01619 1.01798 1.02522 1.03487 1.04659 1.05619 1.06102 1.06896 1.07695 1.08328 1.08792 1.09219 1.10849 1.10920 1.11377 1.11692 1.12117 1.12678 1.13035 1.13327 1.13723 1.14188 1.14779 1.15327 1.16054 1.16698 1.16796 1.17265 1.18137 1.18420 1.18613 1.19609 1.19959 1.20398 1.20998 1.21855 1.22721 1.23046 1.23420 1.23929 1.24960 1.25264 1.26058 1.26730 1.27306 1.27922 1.28689 1.29614 1.30252 1.31133 1.31299 1.34066 1.34556 1.35807 1.37767 1.38716 1.40024 1.40817 1.41498 1.42801 1.43105 1.44375 1.45007 1.45375 1.46969 1.48633 1.49734 1.50889 1.51594 1.52684 1.53364 1.54797 1.55948 1.56330 1.56506 1.58306 1.58503 1.58934 1.59580 1.60486 1.62348 1.63745 1.65845 1.66853 1.67098 1.67667 1.70150 1.70575 1.72945 1.73347 1.73684 1.74765 1.75521 1.77533 1.77672 1.78531 1.81124 1.81498 1.84040 1.84526 1.87094 1.88056 1.88926 1.89029 1.90376 1.92334 1.95949 1.96486 1.97668 2.00651 2.01056 2.02455 2.03591 2.05251 2.05636 2.06249 2.07307 2.08900 2.09235 2.09339 2.09951 2.11295 2.12323 2.12557 2.13826 2.15064 2.16009 2.16738 2.17386 2.18706 2.19894 2.20848 2.21747 2.22147 2.24101 2.24911 2.26078 2.26879 2.27767 2.27845 2.28342 2.28848 2.29443 2.30056 2.30374 2.31698 2.32098 2.33423 2.33607 2.35075 2.36662 2.37396 2.37616 2.40927 2.41600 2.42498 2.42902 2.42995 2.43329 2.45484 2.45854 2.46550 2.48882 2.49095 2.50584 2.51579 2.53585 2.56946 2.57458 2.57918 2.59087 2.59780 2.60369 2.60805 2.61124 2.61641 2.61647 2.63313 2.64169 2.66025 2.66689 2.69284 2.69738 2.71138 2.71616 2.73433 2.75824 2.77910 2.78485 2.80255 2.82378 2.83038 2.83081 2.85480 2.86053 2.89559 2.92840 2.93315 2.94611 2.95510 2.96241 2.97210 2.99260 3.01468 3.04311 3.06131 3.06921 3.09957 3.11790 3.12811 3.14201 3.14480 3.17143 3.17702 3.19419 3.19987 3.21432 3.24373 3.26032 3.28708 3.31519 3.37632 3.39455 3.42044 3.48084 3.56106 3.63988 3.79751 3.81157 4.24783 4.36064 4.42918 4.44871 4.46940 4.48185 4.48211 4.51258 4.51936 4.54096 4.55282 4.57710 4.60820 4.62284 4.62595 4.65761 4.67356 4.72929 4.73706 4.76426 4.79697 4.81402 4.84788 4.90930 4.95537 5.00838 5.01324 5.12452 5.24511
10.00854
2.6087 1.6928 3.8218
4.9272
|XX|YY|ZZ|XY|XZ|YZ|
-160.5665 -204.6350 -195.2563 -7.5835 -8.6778 0.2255
|XX|YY|ZZ|XY|XZ|YZ|
26.2528 -17.8157 -8.4371 -7.5835 -8.6778 0.2255
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
233.6002 -3.4258 34.4853 -34.3634 8.2029 107.9162 -10.9493 -15.3053 31.8148 60.4443
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-22045.7766 -2844.0284 -1722.8121 183.7581 158.6815 -217.5323 69.8332 -50.7496 29.6825 -4908.0243 -4620.9543 -782.5132 -119.3891 56.6660 -94.2596
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
10.4259 17.3203 24.9480 37.1554 45.8567 47.7532 59.6305 83.6964 96.0098 106.1011 116.1463 121.4562 138.6879 143.5291 164.6386 168.4265 172.3119 188.7313 214.9305 236.9271 241.2820 252.2387 254.7723 258.2787 296.8562 301.1340 317.2062 320.3276 339.5750 352.9574 383.2365 420.3985 431.5546 438.0512 454.0805 477.0118 504.8120 506.2973 511.1210 523.6172 544.4306 547.3280 561.3198 573.7424 582.4846 586.4490 589.8198 633.6373 638.2411 674.5611 690.7877 710.8009 760.0577 773.6612 803.7152 820.9127 851.4808 870.2823 896.5485 931.4034 959.1309 961.0217 971.5053 992.0179 1003.4469 1009.6097 1032.8203 1069.0840 1075.9841 1106.3677 1109.3360 1117.6858 1123.0704 1152.3430 1160.2359 1177.9493 1190.0641 1202.5114 1208.5001 1217.9685 1223.3461 1235.4225 1246.5280 1268.5408 1274.0796 1279.6629 1285.1171 1307.5247 1309.9041 1318.2425 1329.4448 1382.6774 1388.2288 1427.9342 1449.4449 1456.4140 1461.0596 1461.5749 1492.4766 1505.7802 1511.5971 1550.0016 1553.3494 1556.4919 1566.0333 1569.3355 1573.7703 1580.5608 1591.4578 1625.5645 1630.0550 1630.9087 1631.0693 1631.2786 1633.6140 1639.7574 1641.4491 1643.2069 1646.0404 1654.9713 1678.8705 1752.8906 1767.2954 1803.0166 1814.2437 1969.3088 2577.9612 3176.8357 3186.5770 3206.0229 3210.3685 3214.0814 3214.6038 3216.3036 3226.4931 3261.4194 3264.1905 3279.7800 3282.3223 3294.3757 3295.4154 3297.1119 3304.6417 3322.1901 3345.2474 3381.8561 3405.1736 3421.2326 3422.8190 3863.9430
6.4852 5.6210 3.4460 6.0228 4.2718 6.6217 1.0292 5.9654 6.2571 1.3670 2.4649 5.9027 6.1257 5.4780 5.3221 2.5923 2.6565 4.7995 4.9919 4.7548 1.0411 1.6059 2.6599 2.6201 4.7806 5.5432 5.9051 3.1504 6.1054 5.7341 5.1892 4.3577 6.1948 3.8207 2.9800 3.7005 4.5337 5.4538 4.1221 2.7185 9.0809 5.2321 5.5863 4.3954 3.5527 1.7195 3.7155 6.1459 3.4375 5.3440 6.8260 8.3697 6.5480 4.8143 3.8510 6.5927 3.8594 5.0392 5.5310 2.1831 2.0343 1.3269 1.6673 3.2180 1.9358 1.4767 1.8528 4.3630 1.9804 2.3272 1.4277 2.9891 1.3677 1.3731 2.4685 1.4955 2.9213 2.6249 2.2794 2.2169 2.8063 1.8530 2.3849 4.1028 2.6525 4.3389 4.1998 3.8321 1.4408 2.4087 2.2242 1.2118 4.2848 3.2220 2.3062 1.3943 1.2978 2.0859 1.3606 1.2238 6.2118 1.3838 2.6026 1.2461 1.3363 1.3791 1.3561 1.2434 1.6342 1.0418 1.0591 1.0640 1.0431 2.7450 1.0600 1.0852 1.1601 1.0536 1.0628 1.0941 2.4000 2.4867 6.1159 7.2246 5.2662 10.1544 12.6956 1.0844 1.0837 1.0720 1.0389 1.0410 1.0388 1.0385 1.0635 1.1033 1.1026 1.1026 1.1031 1.1026 1.1036 1.1036 1.1006 1.0966 1.0948 1.0917 1.0907 1.0958 1.0948 1.0785
0.0004 0.0010 0.0013 0.0049 0.0053 0.0089 0.0022 0.0246 0.0340 0.0091 0.0196 0.0513 0.0694 0.0665 0.0850 0.0433 0.0465 0.1007 0.1359 0.1573 0.0357 0.0602 0.1017 0.1030 0.2482 0.2962 0.3501 0.1905 0.4148 0.4209 0.4490 0.4538 0.6797 0.4320 0.3620 0.4961 0.6807 0.8237 0.6345 0.4391 1.5859 0.9235 1.0370 0.8525 0.7102 0.3484 0.7616 1.4538 0.8250 1.4327 1.9191 2.4915 2.2287 1.6978 1.4656 2.6176 1.6486 2.2487 2.6194 1.1158 1.1026 0.7220 0.9272 1.8659 1.1484 0.8869 1.1645 2.9381 1.3509 1.6783 1.0351 2.2000 1.0164 1.0743 1.9578 1.2226 2.4377 2.2364 1.9614 1.9377 2.4744 1.6663 2.1834 3.8899 2.5369 4.1862 4.0866 3.8600 1.4566 2.4662 2.3161 1.3650 4.8653 3.8707 2.8547 1.7425 1.6322 2.6253 1.7857 1.6348 8.3625 1.9588 3.6999 1.7787 1.9309 2.0011 1.9789 1.8301 2.4386 1.6219 1.6581 1.6675 1.6351 4.3038 1.6667 1.7192 1.8416 1.6762 1.6966 1.7656 3.9857 4.5017 11.2546 13.8377 10.2126 23.2023 49.7112 6.4483 6.4834 6.4917 6.3089 6.3359 6.3247 6.3292 6.5232 6.9141 6.9217 6.9878 7.0019 7.0501 7.0610 7.0685 7.0815 7.1311 7.2187 7.3562 7.4513 7.5568 7.5571 9.4872
0.3760 0.4251 0.0900 0.8853 0.2774 0.4905 0.0692 0.6118 6.4758 2.3061 5.2920 7.3184 6.0003 2.3546 1.1350 2.3219 4.8517 3.1036 2.2991 0.0972 0.0077 1.9277 1.1747 3.7940 2.6701 5.9462 3.2054 6.7948 4.2822 1.5272 2.7014 3.1023 5.7184 14.7594 0.6278 0.8391 12.3805 0.3481 3.9558 9.5025 13.5806 10.3744 23.4291 23.1639 7.0022 35.0092 17.6666 39.5267 6.4477 31.2140 0.5540 185.0599 1.1839 43.8476 25.7404 66.1221 42.7111 74.6103 7.2361 4.7194 6.5142 2.0697 14.6230 47.0156 95.3226 16.3960 6.4800 38.2421 2.8110 158.5345 16.8312 38.5165 0.8313 0.0060 2.6900 0.1568 33.3901 31.5073 19.9326 43.1441 78.2985 11.9957 63.8426 171.1216 73.7391 20.4209 163.1978 54.0378 14.3744 22.5748 13.7005 38.8970 98.9578 405.0660 134.9458 32.4393 4.2119 60.7551 30.9206 56.5694 104.6251 15.1125 23.5007 6.6546 6.0795 9.5206 5.6083 0.1040 5.6065 0.8748 0.3860 4.8965 11.8119 17.4954 3.0092 0.2729 34.5106 0.0710 4.6589 9.3432 0.0760 783.7738 26.0275 46.7952 9.6167 268.7778 87.9355 2.7506 48.1970 46.7616 40.9376 25.4217 18.6994 31.8500 32.9333 16.4513 23.4574 15.3683 33.5780 43.5148 18.9701 43.6011 12.0711 34.6644 6.4827 9.6457 0.1883 0.7144 1.3464 44.8588
3.1417 2.1094 0.4226 0.8170 3.3154 1.0553 0.2527 1.7870 0.4316 0.2296 0.6749 1.7157 1.0518 0.3664 1.3752 0.4170 0.2693 0.3388 1.1706 0.7291 0.0536 0.4656 0.7272 0.7162 1.8822 2.0566 3.1963 0.8672 2.6289 2.0322 0.3431 2.0281 2.7967 0.7451 0.4223 3.0555 1.5603 3.9668 5.9744 1.0593 3.9238 4.6016 7.5677 1.9235 5.3759 2.1977 1.9012 2.5553 3.7086 29.0739 6.4017 0.2678 4.2051 1.0782 0.4328 12.5616 1.9901 2.0351 4.2038 13.1981 0.3508 2.9111 1.7677 16.5033 4.0717 2.2381 2.6326 1.9151 1.1498 8.1077 1.1925 1.5861 0.2280 2.2575 1.8627 0.2621 2.0231 7.2926 3.3737 2.6450 5.7789 1.8099 15.9115 20.2736 1.7480 9.7509 3.7581 6.9977 14.8556 2.5578 6.7849 5.0529 42.0643 27.1188 3.7661 1.3567 7.8525 0.4465 13.0784 5.4703 79.5197 0.2726 8.8841 7.7517 29.6414 0.8237 10.0695 11.6564 0.6666 4.3521 18.7856 3.4824 35.9647 137.8178 4.0479 15.1781 38.3854 1.3575 19.8073 9.3508 3.5323 133.4539 11.0986 34.3534 225.7634 166.6147 199.5279 0.3932 121.4463 19.9000 64.4935 244.8221 51.8417 144.4579 103.4472 113.2587 62.9221 30.2296 61.7000 73.5462 54.2080 97.4728 32.9128 119.1423 46.4472 63.3975 43.1450 44.3600 98.9501 60.8786
0.7466 0.7387 0.7494 0.6980 0.7485 0.7486 0.7498 0.7115 0.6935 0.7029 0.7500 0.5619 0.2837 0.5535 0.6701 0.6892 0.7069 0.7463 0.5905 0.5975 0.5906 0.2638 0.6353 0.1599 0.6311 0.2490 0.6820 0.6738 0.6911 0.2180 0.5962 0.6784 0.5665 0.7398 0.4104 0.7071 0.4428 0.7356 0.0159 0.3983 0.7242 0.5194 0.4548 0.5931 0.1299 0.5552 0.4497 0.7423 0.7389 0.2258 0.7390 0.4735 0.7432 0.7477 0.6548 0.0852 0.6850 0.5676 0.1502 0.2013 0.5432 0.4138 0.5876 0.1373 0.5428 0.7070 0.7399 0.7235 0.7286 0.7327 0.6672 0.5723 0.1381 0.7500 0.3582 0.7473 0.2430 0.3987 0.5023 0.6322 0.0610 0.6951 0.1675 0.1198 0.7449 0.6233 0.6739 0.7425 0.1742 0.3068 0.5011 0.6033 0.2154 0.1859 0.6551 0.7162 0.5696 0.7164 0.6930 0.7500 0.6265 0.7215 0.2662 0.6542 0.6737 0.7500 0.5531 0.4306 0.1050 0.7494 0.7498 0.6179 0.7453 0.1816 0.7497 0.7163 0.6045 0.5893 0.7493 0.7212 0.1848 0.2258 0.1828 0.5514 0.4114 0.2280 0.2816 0.1824 0.3776 0.3569 0.2389 0.0121 0.0088 0.0017 0.0586 0.7497 0.7499 0.5728 0.7255 0.7094 0.6799 0.5863 0.7462 0.5912 0.4174 0.3446 0.6077 0.1483 0.1668 0.1651
0.8549 0.8497 0.8568 0.8221 0.8562 0.8562 0.8570 0.8314 0.8190 0.8255 0.8571 0.7195 0.4420 0.7126 0.8025 0.8160 0.8283 0.8548 0.7425 0.7481 0.7426 0.4175 0.7770 0.2757 0.7738 0.3987 0.8109 0.8051 0.8173 0.3580 0.7470 0.8084 0.7233 0.8505 0.5820 0.8284 0.6138 0.8477 0.0312 0.5697 0.8401 0.6837 0.6253 0.7446 0.2300 0.7140 0.6204 0.8521 0.8498 0.3684 0.8499 0.6427 0.8527 0.8557 0.7914 0.1570 0.8130 0.7241 0.2611 0.3351 0.7040 0.5854 0.7403 0.2415 0.7037 0.8283 0.8505 0.8396 0.8430 0.8457 0.8004 0.7280 0.2426 0.8571 0.5275 0.8554 0.3909 0.5701 0.6687 0.7746 0.1150 0.8201 0.2869 0.2140 0.8538 0.7680 0.8052 0.8523 0.2967 0.4695 0.6676 0.7526 0.3545 0.3136 0.7916 0.8346 0.7258 0.8348 0.8186 0.8571 0.7704 0.8382 0.4205 0.7910 0.8050 0.8571 0.7123 0.6020 0.1900 0.8568 0.8570 0.7638 0.8541 0.3074 0.8569 0.8347 0.7535 0.7416 0.8567 0.8380 0.3120 0.3684 0.3091 0.7109 0.5830 0.3713 0.4395 0.3085 0.5482 0.5260 0.3857 0.0239 0.0175 0.0034 0.1107 0.8569 0.8571 0.7283 0.8409 0.8300 0.8095 0.7392 0.8547 0.7431 0.5889 0.5126 0.7560 0.2583 0.2859 0.2834
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 42 43 44 45 46 47 48 49 50 51 52
6 6 6 16 6 6 6 7 7 6 8 6 6 6 6 6 6 16 8 8 7 6 6 1 8 6 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 1.00783 15.99491 12.00000 1.00783 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 1.00783 1.00783 1.00783
5446.7009 35989.1543 37322.5688
0.99998 -0.00305 -0.00501 0.00302 0.99998 -0.00618 0.00503 0.00616 0.99997
1
0.01590 0.00241 0.00232
0.33135 0.05015 0.04836
15.00 24.92 35.89 53.46 65.98 68.71 85.80 120.42 138.14 152.66 167.11 174.75 199.54 206.51 236.88 242.33 247.92 271.54 309.24 340.89 347.15 362.92 366.56 371.61 427.11 433.26 456.39 460.88 488.57 507.83 551.39 604.86 620.91 630.26 653.32 686.31 726.31 728.45 735.39 753.37 783.31 787.48 807.61 825.49 838.07 843.77 848.62 911.66 918.29 970.54 993.89 1022.68 1093.55 1113.13 1156.37 1181.11 1225.09 1252.14 1289.93 1340.08 1379.98 1382.70 1397.78 1427.29 1443.74 1452.60 1486.00 1538.17 1548.10 1591.82 1596.09 1608.10 1615.85 1657.96 1669.32 1694.81 1712.24 1730.15 1738.76 1752.39 1760.12 1777.50 1793.48 1825.15 1833.12 1841.15 1849.00 1881.24 1884.66 1896.66 1912.77 1989.36 1997.35 2054.48 2085.43 2095.45 2102.14 2102.88 2147.34 2166.48 2174.85 2230.11 2234.92 2239.44 2253.17 2257.92 2264.30 2274.07 2289.75 2338.82 2345.29 2346.51 2346.74 2347.05 2350.41 2359.25 2361.68 2364.21 2368.29 2381.13 2415.52 2522.02 2542.74 2594.14 2610.29 2833.40 3709.11 4570.76 4584.77 4612.75 4619.00 4624.35 4625.10 4627.54 4642.20 4692.46 4696.44 4718.87 4722.53 4739.87 4741.37 4743.81 4754.64 4779.89 4813.06 4865.74 4899.29 4922.39 4924.67 5559.35
0.442608
0.469999
0.470943
0.381072
-2028.072096
-2028.044705
-2028.043761
-2028.133632
3.014288D-04
MUNgauss
RevisionA2.1
retrievium
10-Feb-2021
DUDE Cc1c(sc(c1C#N)NC(=O)c2ccc(cc2)S(=O)(=O)N3C[C@H](O[C@H](C3)C)C)C C17995134
RHF
6-31G(d)
(6D,10F)
C1
433.113000
|X|Y|Z|
44.745087 35.633979 136.024731
60.081742
20
|36.858105|
|12.657685|36.858105|
|7.451097|14.180771|36.858105|
|4.694809|7.387160|10.877456|388.023441|
|5.071371|8.092528|7.649722|78.533327|36.858105|
|7.405879|13.136971|8.252466|53.149909|14.031661|36.858105|
|6.252431|7.455573|5.185651|34.495416|7.837762|13.304363|36.858105|
|4.977179|5.259738|3.970937|26.919167|5.519683|7.413938|16.730941|53.358707|
|3.824081|5.183665|4.937168|49.077792|13.775716|7.869419|6.624724|7.247646|53.358707|
|3.073072|3.970642|4.071224|42.528770|7.779234|5.154871|4.490900|5.303430|18.955600|36.858105|
|2.941883|3.817350|4.194207|47.726606|6.767525|4.568151|3.799092|4.462660|11.551044|15.936519|73.516695|
|2.570822|3.125094|3.111193|28.930885|5.069137|3.934121|3.784386|4.802355|10.665290|12.694962|14.330700|36.858105|
|2.218755|2.639020|2.686162|24.563443|3.909019|3.151665|3.012556|3.870064|7.122150|7.720768|12.019984|13.673373|36.858105|
|1.951470|2.255175|2.265565|19.728376|3.118971|2.647061|2.612612|3.456581|5.403445|5.082880|8.096047|7.930573|13.822655|36.858105|
|1.924081|2.190687|2.153187|18.206549|2.968120|2.594299|2.650635|3.600415|5.143734|4.474655|6.819026|6.906859|7.976538|13.710693|36.858105|
|2.133728|2.437341|2.347254|19.722566|3.374632|2.968049|3.116015|4.291715|6.060170|5.008976|7.142734|7.922291|6.853485|7.891622|13.791961|36.858105|
|2.501665|2.949781|2.829926|24.601619|4.463562|3.748034|3.879752|5.180838|8.912573|7.503989|9.449438|13.738932|7.914643|6.856358|7.976070|13.725381|36.858105|
|1.645655|1.828553|1.795049|14.699616|2.332090|2.107552|2.173526|2.998859|3.820377|3.158136|5.051732|4.202244|4.739662|6.961053|10.729760|6.966075|4.732642|388.023441|
|1.628445|1.787612|1.732074|13.913866|2.235113|2.062247|2.171170|3.051307|3.623254|2.879188|4.553328|3.704051|3.829204|4.931451|7.357413|6.605179|4.461257|94.552104|73.516695|
|1.529926|1.699652|1.692047|13.900286|2.141615|1.926652|1.950395|2.657348|3.438954|2.888206|4.794736|3.696251|4.342778|6.212562|7.302543|5.095655|3.897515|94.729832|13.668022|73.516695|
|1.586591|1.751055|1.716789|13.923677|2.196756|2.004209|2.071804|2.868250|3.544653|2.885186|4.664008|3.688790|4.232026|5.876264|7.130458|5.176356|3.944554|82.157773|13.334555|13.694196|53.358707|
|1.638016|1.791904|1.731201|13.823347|2.222243|2.063638|2.179703|3.071747|3.573389|2.804954|4.453937|3.508956|3.772183|4.739789|5.807418|4.950748|3.874915|51.309037|11.567942|8.907095|17.683408|36.858105|
|1.576356|1.715023|1.663131|13.178280|2.087579|1.950527|2.045282|2.867561|3.287232|2.562322|4.148820|3.068438|3.338723|3.970637|4.314392|3.762867|3.213440|34.319639|7.646691|6.917692|10.678571|12.498491|36.858105|
|1.650376|1.812030|1.767903|14.163177|2.236144|2.065270|2.140846|2.966288|3.539932|2.796926|4.546554|3.350871|3.744587|4.407041|4.493945|3.841898|3.381784|32.790606|6.959207|6.785684|9.692379|8.937060|17.490786|0.500000|
|1.417740|1.533747|1.499295|11.823508|1.834825|1.718114|1.783484|2.486322|2.841555|2.226571|3.683073|2.615740|2.885296|3.433504|3.635534|3.131753|2.699537|30.813714|6.855099|6.727761|9.354947|7.945630|13.582997|0.259713|73.516695|
|1.383457|1.506651|1.488187|11.864035|1.817310|1.681640|1.721816|2.373913|2.820449|2.258054|3.785230|2.674325|3.054482|3.758456|3.860385|3.165365|2.709664|34.291410|7.093787|8.051435|10.691456|6.708172|8.082661|0.203006|24.117652|36.858105|
|1.431394|1.569764|1.560654|12.558720|1.911070|1.751788|1.775683|2.426089|2.972400|2.411928|4.077920|2.853115|3.355031|4.123125|3.986842|3.209661|2.805901|32.796006|6.535626|7.863805|9.716179|5.930832|7.315437|0.222641|16.617320|17.491838|0.500000|
|1.417752|1.550418|1.529769|12.276085|1.893860|1.742822|1.788532|2.469304|2.976958|2.405812|3.996106|2.932627|3.359732|4.372199|4.785459|3.747384|3.048616|51.076136|9.818640|11.981587|17.625930|7.791785|6.692378|0.164193|14.106489|12.508355|0.248393|36.858105|
|1.247186|1.347232|1.335189|10.536112|1.591393|1.484247|1.514308|2.085868|2.426614|1.926916|3.276025|2.221377|2.500056|2.965027|3.011565|2.557668|2.240888|26.227298|5.733879|6.563670|6.841560|4.511219|5.209963|0.133238|14.361101|12.553753|0.246406|7.553301|36.858105|
|1.574008|1.688930|1.618811|12.573613|2.005186|1.913916|2.040324|2.904696|3.105243|2.344161|3.783315|2.715428|2.826767|3.177725|3.460515|3.251340|2.879460|26.273030|6.344453|5.417169|6.839819|7.547082|12.552966|0.246391|14.364917|5.208308|0.133213|4.506586|4.055518|36.858105|
|5.896687|7.377108|12.669788|48.585626|4.828757|5.033701|3.739219|4.187569|4.909755|3.202169|6.049784|2.562760|2.296371|1.974621|1.870366|2.001302|2.341696|11.327745|2.730671|2.703957|2.084097|1.535862|1.487396|0.043807|2.413698|1.353017|0.039404|1.384054|1.227303|1.449255|36.858105|
|17.551191|8.882749|5.852408|29.319803|4.628180|6.635724|6.313801|7.175621|4.966021|2.937098|4.930633|2.506710|2.149805|1.909699|1.908197|2.138487|2.496004|11.666010|2.916651|2.706818|2.135265|1.621607|1.547371|0.044655|2.476545|1.358473|0.038818|1.401083|1.226030|1.547385|4.798470|0.500000|
|17.550901|8.882959|5.851396|29.324956|4.627299|6.634083|6.306583|7.167621|4.963055|2.937081|4.940491|2.503624|2.174360|1.926676|1.906046|2.109198|2.451023|11.649285|2.885367|2.690856|2.173855|1.665823|1.615640|0.047008|2.573580|1.401857|0.040267|1.427016|1.262793|1.629756|4.796933|0.302500|0.500000|
|17.628800|8.838745|6.982989|30.549984|4.224646|5.478491|4.632844|5.283915|4.456019|2.740776|4.784267|2.310300|2.033168|1.797836|1.761673|1.927668|2.229517|10.823610|2.669806|2.538512|2.002169|1.510211|1.461051|0.042486|2.355471|1.297723|0.037329|1.325963|1.177659|1.456699|6.677604|0.302017|0.302011|0.500000|
|3.728538|4.765229|4.264856|37.331568|9.429100|7.381829|7.635428|8.896134|26.030488|9.327615|10.874189|7.476990|4.950757|3.962671|3.967585|4.920864|7.402319|20.937317|5.063972|4.590256|3.726169|2.827539|2.571948|0.076260|3.893190|2.143078|0.062161|2.268503|1.831609|2.458984|3.202662|0.101027|0.101440|0.087399|0.500000|
|2.195183|2.627442|2.744101|25.650627|3.840639|3.061940|2.840014|3.590623|6.622032|7.252578|13.438652|8.933237|17.761071|8.922771|5.656547|4.945595|5.648886|27.809539|5.700099|6.708007|4.974552|3.268344|3.025634|0.095378|4.760929|2.859877|0.088794|3.052275|2.389413|2.588914|2.376195|0.058411|0.059591|0.056457|0.122085|0.500000|
|1.784259|2.041470|2.068901|17.803376|2.724016|2.343811|2.299669|3.044143|4.523700|4.140294|6.987138|5.638461|8.926598|17.753543|8.902018|5.632487|4.946294|47.318656|8.052237|12.082861|8.337661|4.594526|4.015162|0.125264|6.446184|4.190651|0.132480|4.864889|3.294196|3.127041|1.835136|0.048366|0.049026|0.046101|0.091188|0.214159|0.500000|
|2.048360|2.294114|2.181777|17.798342|3.038621|2.768112|2.983701|4.224006|5.236328|4.070962|5.961752|5.634804|4.945934|5.633261|8.941813|17.764679|8.881395|47.366756|13.789340|8.489224|6.681895|4.941078|3.652859|0.099405|5.447004|3.038358|0.083136|3.634330|2.489218|3.249370|1.873511|0.057692|0.056423|0.051407|0.120319|0.107470|0.124177|0.500000|
|2.748052|3.234759|3.014795|25.521873|4.889988|4.240158|4.585610|6.224186|9.715308|6.843156|8.659657|8.859369|5.621365|4.945091|5.679188|8.973797|17.729015|27.890152|6.988418|5.856614|4.554529|3.395421|2.866864|0.082497|4.320411|2.403338|0.068354|2.669833|2.025452|2.662340|2.454222|0.077412|0.074442|0.067015|0.248335|0.123939|0.107445|0.215915|0.500000|
|1.800914|1.982760|1.899078|15.234256|2.508589|2.323630|2.484042|3.523322|4.120440|3.204864|4.950177|4.111780|4.255450|5.218076|6.725735|6.160991|4.722047|49.051435|11.512671|8.272003|12.400483|17.604390|8.880252|0.218213|10.187671|5.018656|0.133337|5.649293|3.636281|6.785315|1.663311|0.049551|0.050963|0.045727|0.092527|0.099325|0.130932|0.169630|0.113743|0.500000|
|1.557901|1.686303|1.621469|12.777183|2.049983|1.929777|2.056326|2.927675|3.251373|2.509239|4.000780|3.069521|3.207832|3.908011|4.841942|4.396291|3.459599|45.364355|12.127253|8.176936|12.289295|17.543308|8.833708|0.174210|12.495539|5.805706|0.134943|6.938799|4.297137|6.987235|1.445392|0.043133|0.044014|0.039963|0.071713|0.078037|0.105124|0.129913|0.086969|0.301009|0.500000|
|1.354693|1.469522|1.443057|11.453863|1.769622|1.646000|1.701983|2.367562|2.758479|2.194531|3.637970|2.638512|2.925064|3.676804|4.161557|3.444851|2.802154|45.049500|10.034273|10.519940|12.255230|6.951983|5.815484|0.134933|12.543496|8.863722|0.174458|17.514250|7.001186|4.308100|1.309350|0.037379|0.037893|0.035223|0.058714|0.073836|0.109311|0.096506|0.069623|0.141846|0.203993|0.500000|
|1.385992|1.521152|1.513575|12.224118|1.861443|1.700773|1.725927|2.362282|2.916616|2.391123|4.031160|2.903570|3.405483|4.479875|4.675718|3.584210|2.956961|48.977298|8.984776|14.236772|12.430205|5.663600|5.011877|0.132935|10.167873|8.849218|0.217302|17.673716|6.761587|3.634294|1.375873|0.038020|0.038542|0.036143|0.060938|0.087215|0.146093|0.094910|0.071602|0.127137|0.142090|0.300392|0.500000|
|1.205950|1.295401|1.278140|10.013150|1.517877|1.425783|1.464117|2.028876|2.307342|1.814674|3.071030|2.086375|2.304188|2.714568|2.834076|2.456302|2.139376|25.216061|5.766226|6.245532|6.342607|4.351554|4.810706|0.117027|12.900350|8.851736|0.173498|6.863557|17.568524|3.955594|1.175720|0.033072|0.033928|0.031626|0.048628|0.060685|0.081893|0.067717|0.054271|0.097086|0.122567|0.209258|0.165638|0.500000|
|1.215335|1.315980|1.312351|10.397297|1.555467|1.443901|1.461796|2.001692|2.365910|1.895086|3.254669|2.177591|2.479065|2.944766|2.933967|2.468329|2.174006|25.506091|5.484984|6.761072|6.255915|3.903353|4.242115|0.113194|10.232657|8.830558|0.212399|6.847068|17.554842|3.362302|1.211249|0.033179|0.034033|0.031973|0.049195|0.066490|0.092861|0.066251|0.054450|0.090279|0.102815|0.172903|0.200004|0.300095|0.500000|
|1.223103|1.317013|1.305913|10.253192|1.541919|1.443844|1.471134|2.024660|2.332363|1.840533|3.143254|2.089895|2.337335|2.701765|2.701401|2.337370|2.089498|22.400794|4.971327|5.536953|5.681883|3.966901|4.868318|0.128573|13.050838|8.888855|0.213644|5.511164|17.585413|4.010682|1.204624|0.033293|0.034520|0.032151|0.048822|0.062809|0.082665|0.062997|0.052830|0.091751|0.104339|0.142326|0.139485|0.301332|0.300555|0.500000|
|1.492888|1.589502|1.519694|11.709544|1.863262|1.792551|1.921319|2.754748|2.865577|2.149821|3.476899|2.479150|2.552738|2.875882|3.199449|3.050440|2.672782|25.273303|6.391561|5.238381|6.345817|6.860909|8.852161|0.173499|12.904294|4.811266|0.117045|4.351099|3.955525|17.569348|1.366072|0.041038|0.042857|0.038447|0.063108|0.064845|0.078553|0.087149|0.069582|0.165991|0.208736|0.123029|0.097131|0.112891|0.090799|0.107050|0.500000|
|1.513211|1.616959|1.556543|12.025026|1.892862|1.812315|1.916276|2.710644|2.888975|2.178636|3.565243|2.468566|2.587216|2.853279|2.999127|2.810158|2.556415|22.423165|5.340002|4.813028|5.679060|5.508496|8.889590|0.213626|13.050277|4.864179|0.128427|3.962516|4.010250|17.586630|1.403937|0.041123|0.043661|0.039106|0.062871|0.067256|0.079260|0.077087|0.066019|0.139882|0.142059|0.104582|0.091637|0.107078|0.092000|0.116208|0.301329|0.500000|
|1.710715|1.836213|1.742693|13.496244|2.190124|2.103182|2.273451|3.269072|3.410128|2.531494|4.024821|2.924092|2.963190|3.249369|3.564437|3.481404|3.138038|25.557748|6.268662|5.190462|6.252192|6.836273|8.826011|0.212340|10.233431|4.240699|0.113184|3.898383|3.362105|17.551375|1.545958|0.046696|0.049498|0.043666|0.076209|0.074732|0.086271|0.096771|0.081420|0.200763|0.172814|0.102973|0.090230|0.090786|0.080377|0.092015|0.300070|0.300640|0.500000|
|4.799444|5.810674|8.862956|44.669514|4.372219|4.368694|3.345477|3.814952|4.612604|3.096909|5.968466|2.492861|2.278024|1.957768|1.833952|1.935942|2.246964|11.140795|2.664819|2.669082|2.068413|1.521420|1.486700|0.044029|2.419066|1.358131|0.039749|1.379578|1.234170|1.446667|17.551148|0.109313|0.117214|0.147909|0.083476|0.066433|0.050962|0.050092|0.064364|0.045581|0.039622|0.036129|0.038146|0.032726|0.033869|0.033773|0.037732|0.039147|0.042752|0.500000|
|4.801010|5.812256|8.864181|44.640683|4.373717|4.370456|3.347613|3.817309|4.615727|3.097156|5.950875|2.496146|2.249887|1.940044|1.836041|1.958809|2.281854|11.156420|2.689742|2.684859|2.035190|1.487599|1.433020|0.042078|2.337979|1.318576|0.038352|1.356151|1.199782|1.388163|17.551478|0.117296|0.109314|0.147942|0.083262|0.064807|0.050222|0.050982|0.066271|0.044566|0.038979|0.035685|0.037641|0.031956|0.033027|0.032621|0.036474|0.037287|0.040909|0.301850|0.500000|
|6.673571|6.911584|8.888362|36.376887|4.125720|4.586208|3.595996|4.103463|4.325522|2.799544|5.161606|2.305943|2.071819|1.809573|1.733367|1.859308|2.149974|10.620115|2.580145|2.529552|1.960863|1.454327|1.411813|0.041366|2.295455|1.280571|0.037126|1.307128|1.166254|1.387006|17.619583|0.147786|0.147740|0.245090|0.080812|0.058978|0.046842|0.048863|0.063012|0.043668|0.038235|0.034515|0.035984|0.031144|0.031906|0.031855|0.036462|0.037392|0.041133|0.302305|0.302302|0.500000|
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