NP-MRD: Showing NP-Card for 16-demethylrifamycin S (NP0018983)

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Record Information

Version

2.0

Created at

2021-01-06 04:32:57 UTC

Updated at

2021-07-15 17:29:43 UTC

NP-MRD ID

NP0018983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-demethylrifamycin S

Provided By

NPAtlas

Description

16-demethylrifamycin S is found in Micromonospora sp. TP-A0468.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107423D          

 92 95  0  0  0  0            999 V2000
    0.3423   -1.0388   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -1.8095   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.9004   -0.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2473   -4.1912   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -4.2403   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -3.3022   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -3.2843    1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7592   -4.4687    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -3.0545    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.7241    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -1.1944   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -1.9854   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    0.1156   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.7025   -1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.8863   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    0.3273    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.9927    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -1.9578    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -2.0271    2.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.2728    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    1.1049    1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    2.6622    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    3.2011   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    4.5998   -0.7301 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    4.9985   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    5.6606   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    4.8048   -2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    5.4205   -2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    5.6422   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    4.6401   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    3.3274   -0.7255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9344    3.3982   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    2.8419    0.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9574    3.8301    1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.5387    0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0830    1.7461    2.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.4509    0.4470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1575    0.2537   -0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.8499    1.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8935   -1.0962    2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -2.0032    0.1378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0750   -2.6324    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115   -2.7455   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -3.4237   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -2.2872   -1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -2.9933    0.4916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3640   -3.0138    1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    2.2883   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    2.5258   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -1.6614   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.2089   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -0.6513   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -2.8661   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -5.0765   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -5.0083   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -4.2020    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -4.9596    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -5.2157    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -1.8463   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -1.6299   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578   -3.0732   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    0.1547   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    3.1318    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    5.5235   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    4.0590   -3.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    5.8072   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    6.6395   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    4.7494    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    2.6016   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    4.3749   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    3.0664   -2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    2.6605   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    2.6482   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    3.8914    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.2224    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    2.4141    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    2.1246    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    0.8158    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.8262    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    0.7123   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.7424    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -1.1038    3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800   -0.3041    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -2.0552    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -1.6726   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -4.4791   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272   -3.3735    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0398   -2.9798   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -4.0174    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681   -2.2409    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -3.0819    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -3.9977    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 23 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46  3  1  0  0  0  0
 18  7  1  0  0  0  0
 17 10  1  0  0  0  0
 48 15  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  6  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 14 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 64  1  0  0  0  0
 27 65  1  0  0  0  0
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 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  6  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 73  1  6  0  0  0
 34 74  1  0  0  0  0
 35 75  1  6  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
 39 81  1  1  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 41 85  1  6  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 46 89  1  6  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    0.3423   -1.0388   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -1.8095   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.9004   -0.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2473   -4.1912   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -4.2403   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -3.3022   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -3.2843    1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7592   -4.4687    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -3.0545    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.7241    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -1.1944   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -1.9854   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    0.1156   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.7025   -1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.8863   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    0.3273    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.9927    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -1.9578    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -2.0271    2.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.2728    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    1.1049    1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    2.6622    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    3.2011   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    4.5998   -0.7301 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    4.9985   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    5.6606   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    4.8048   -2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    5.4205   -2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    5.6422   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    4.6401   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    3.3274   -0.7255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9344    3.3982   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    2.8419    0.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9574    3.8301    1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0830    1.7461    2.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.4509    0.4470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1575    0.2537   -0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.8499    1.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8935   -1.0962    2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -2.0032    0.1378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0750   -2.6324    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115   -2.7455   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -3.4237   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -2.2872   -1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -2.9933    0.4916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3640   -3.0138    1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    2.2883   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    2.5258   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -1.6614   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.2089   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -0.6513   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -2.8661   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -5.0765   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -5.0083   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -4.2020    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107423D          

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 46  3  1  0  0  0  0
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 47 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C([H])C(=O)C2=C2C(O[C@](O\C([H])=C([H])/[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)N3[H])C([H])([H])[H])(C2=O)C([H])([H])[H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H43NO12/c1-16-11-9-10-12-25(40)37-22-15-23(39)26-27(32(22)44)31(43)20(5)34-28(26)35(45)36(7,49-34)47-14-13-24(46-8)17(2)33(48-21(6)38)19(4)30(42)18(3)29(16)41/h9-19,24,29-30,33,41-43H,1-8H3,(H,37,40)/b11-9-,12-10-,14-13-/t16-,17+,18+,19+,24-,29-,30+,33+,36-/m0/s1

> <INCHI_KEY>
KVLDCGUGRFRGTB-ZRBWPLIWSA-N

> <FORMULA>
C36H43NO12

> <MOLECULAR_WEIGHT>
681.735

> <EXACT_MASS>
681.278525829

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.69811633714825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.992816936999998

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457811935475057

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.832720300270844

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9855714928081287

> <JCHEM_POLAR_SURFACE_AREA>
194.98999999999995

> <JCHEM_REFRACTIVITY>
181.36

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    0.3423   -1.0388   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -1.8095   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.9004   -0.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2473   -4.1912   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -4.2403   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -3.3022   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -3.2843    1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7592   -4.4687    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -3.0545    1.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.7241    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -1.1944   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -1.9854   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    0.1156   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149    0.7025   -1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.8863   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    0.3273    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.9927    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -1.9578    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -2.0271    2.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.2728    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    1.1049    1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    2.6622    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    3.2011   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    4.5998   -0.7301 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    4.9985   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    5.6606   -2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    4.8048   -2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    5.4205   -2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    5.6422   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    4.6401   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    3.3274   -0.7255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9344    3.3982   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    2.8419    0.1565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9574    3.8301    1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.5387    0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0830    1.7461    2.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.4509    0.4470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1575    0.2537   -0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -0.8499    1.1250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8935   -1.0962    2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -2.0032    0.1378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0750   -2.6324    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115   -2.7455   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -3.4237   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -2.2872   -1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -2.9933    0.4916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3640   -3.0138    1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    2.2883   -0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    2.5258   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -1.6614   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.2089   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -0.6513   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -2.8661   -1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -5.0765   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -5.0083   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -4.2020    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -4.9596    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -5.2157    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -1.8463   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -1.6299   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578   -3.0732   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    0.1547   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    3.1318    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    5.5235   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    4.0590   -3.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    5.8072   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    6.6395   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211    4.7494    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    2.6016   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    4.3749   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    3.0664   -2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    2.6605   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    2.6482   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    3.8914    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.2224    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    2.4141    2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    2.1246    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    0.8158    2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.8262    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    0.7123   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.7424    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -1.1038    3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800   -0.3041    2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -2.0552    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -1.6726   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -4.4791   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272   -3.3735    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0398   -2.9798   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -4.0174    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681   -2.2409    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002   -3.0819    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -3.9977    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 46  1  0
 46 47  1  0
 23 48  1  0
 48 49  2  0
 46  3  1  0
 18  7  1  0
 17 10  1  0
 48 15  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  6
  4 54  1  0
  5 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 14 62  1  0
 22 63  1  0
 24 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  6
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  6
 34 74  1  0
 35 75  1  6
 36 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  1
 38 80  1  0
 39 81  1  1
 40 82  1  0
 40 83  1  0
 40 84  1  0
 41 85  1  6
 44 86  1  0
 44 87  1  0
 44 88  1  0
 46 89  1  6
 47 90  1  0
 47 91  1  0
 47 92  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.342  -1.039  -1.404  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.265  -1.810  -0.253  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.533  -2.900  -0.411  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.247  -4.191  -0.419  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.535  -4.240  -0.719  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.332  -3.302  -0.103  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.918  -3.284   1.144  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.759  -4.469   2.016  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.364  -3.054   1.055  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.428  -1.724   0.538  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.361  -1.194  -0.304  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.520  -1.985  -0.826  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.168   0.116  -0.641  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.115   0.703  -1.511  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.089   0.886  -0.166  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.143   0.327   0.697  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.344  -0.993   1.034  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.671  -1.958   1.856  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.989  -2.027   2.914  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.114   1.273   1.044  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.071   1.105   1.827  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.057   2.662   0.554  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.961   3.201  -0.265  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.871   4.600  -0.730  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.369   4.999  -2.010  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.316   5.661  -2.683  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.091   4.805  -2.637  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.057   5.420  -2.359  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.524   5.642  -1.018  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.924   4.640  -0.216  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.391   3.327  -0.726  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.934   3.398  -2.141  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.549   2.842   0.157  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.957   3.830   1.048  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.185   1.539   0.815  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.083   1.746   2.287  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.177   0.451   0.447  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.158   0.254  -0.921  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.853  -0.850   1.125  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.894  -1.096   2.188  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.781  -2.003   0.138  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.075  -2.632   0.185  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.912  -2.745  -0.889  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.220  -3.424  -0.683  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.565  -2.287  -1.991  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.722  -2.993   0.492  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.364  -3.014   1.952  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.038   2.288  -0.660  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.071   2.526  -1.460  0.00  0.00           O+0
HETATM   50  H   UNK     0       0.762  -1.661  -2.248  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.079  -0.209  -1.265  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.662  -0.651  -1.627  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.941  -2.866  -1.468  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.316  -5.077  -0.169  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.911  -5.008  -1.431  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.972  -4.202   3.061  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.748  -4.960   1.916  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.556  -5.216   1.725  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.514  -1.846  -1.946  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.480  -1.630  -0.422  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.358  -3.073  -0.682  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.884   0.155  -1.849  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.104   3.132   0.984  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.182   5.524  -0.198  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.033   4.059  -3.470  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.701   5.807  -3.197  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.612   6.640  -0.534  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.921   4.749   0.860  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.567   2.602  -0.665  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.415   4.375  -2.357  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.196   3.066  -2.870  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.787   2.660  -2.235  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.471   2.648  -0.473  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.455   3.891   1.872  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.207   1.222   0.386  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.232   2.414   2.511  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.061   2.125   2.672  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.894   0.816   2.859  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.187   0.826   0.738  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.912   0.712  -1.382  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.834  -0.742   1.549  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.470  -1.104   3.215  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.680  -0.304   2.199  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.430  -2.055   2.061  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.675  -1.673  -0.901  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.112  -4.479  -0.956  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.527  -3.373   0.401  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.040  -2.980  -1.250  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.163  -4.017   0.290  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.668  -2.241   2.270  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.300  -3.082   2.524  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.838  -3.998   2.131  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   46   53                                             
CONECT    4    3    5   54                                                  
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   18                                             
CONECT    8    7   56   57   58                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   59   60   61                                             
CONECT   13   11   14   15                                                  
CONECT   14   13   62                                                       
CONECT   15   13   16   48                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   10                                                  
CONECT   18   17   19    7                                                  
CONECT   19   18                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   63                                                  
CONECT   23   22   24   48                                                  
CONECT   24   23   25   64                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   65                                                  
CONECT   28   27   29   66                                                  
CONECT   29   28   30   67                                                  
CONECT   30   29   31   68                                                  
CONECT   31   30   32   33   69                                             
CONECT   32   31   70   71   72                                             
CONECT   33   31   34   35   73                                             
CONECT   34   33   74                                                       
CONECT   35   33   36   37   75                                             
CONECT   36   35   76   77   78                                             
CONECT   37   35   38   39   79                                             
CONECT   38   37   80                                                       
CONECT   39   37   40   41   81                                             
CONECT   40   39   82   83   84                                             
CONECT   41   39   42   46   85                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   86   87   88                                             
CONECT   45   43                                                            
CONECT   46   41   47    3   89                                             
CONECT   47   46   90   91   92                                             
CONECT   48   23   49   15                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   14                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   47                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

RDKit          3D

92 95  0  0  0  0  0  0  0  0999 V2000
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 18  7  1  0
 17 10  1  0
 48 15  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  6
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  5 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
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 22 63  1  0
 24 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  6
 32 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  6
 34 74  1  0
 35 75  1  6
 36 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  1
 38 80  1  0
 39 81  1  1
 40 82  1  0
 40 83  1  0
 40 84  1  0
 41 85  1  6
 44 86  1  0
 44 87  1  0
 44 88  1  0
 46 89  1  6
 47 90  1  0
 47 91  1  0
 47 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₄₃NO₁₂

Average Mass

681.7350 Da

Monoisotopic Mass

681.27853 Da

IUPAC Name

(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25-heptaen-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC2=O

InChI Identifier

InChI=1S/C36H43NO12/c1-16-11-9-10-12-25(40)37-22-15-23(39)26-27(32(22)44)31(43)20(5)34-28(26)35(45)36(7,49-34)47-14-13-24(46-8)17(2)33(48-21(6)38)19(4)30(42)18(3)29(16)41/h9-19,24,29-30,33,41-43H,1-8H3,(H,37,40)/b11-9-,12-10-,14-13-/t16-,17+,18+,19+,24-,29-,30+,33+,36-/m0/s1

InChI Key

KVLDCGUGRFRGTB-ZRBWPLIWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Micromonospora sp. TP-A0468	NPAtlas	30530711

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.03	ALOGPS
logP	2.99	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	194.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	181.36 m³·mol⁻¹	ChemAxon
Polarizability	69.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for 16-demethylrifamycin S (NP0018983)

MOL for NP0018983 (16-demethylrifamycin S)

3D MOL for NP0018983 (16-demethylrifamycin S)

3D SDF for NP0018983 (16-demethylrifamycin S)

3D-SDF for NP0018983 (16-demethylrifamycin S)

PDB for NP0018983 (16-demethylrifamycin S)

3D PDB for NP0018983 (16-demethylrifamycin S)

SMILES for NP0018983 (16-demethylrifamycin S)

INCHI for NP0018983 (16-demethylrifamycin S)

Structure for NP0018983 (16-demethylrifamycin S)

3D Structure for NP0018983 (16-demethylrifamycin S)