NP-MRD: Showing NP-Card for Tolypocladin E (NP0019153)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 04:44:25 UTC

Updated at

2021-07-15 17:30:11 UTC

NP-MRD ID

NP0019153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tolypocladin E

Provided By

NPAtlas

Description

Tolypocladin E is found in Tolypocladium. Based on a literature review very few articles have been published on Tolypocladin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107433D          

 95102  0  0  0  0            999 V2000
   -6.3431    3.3745   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3784    2.7832    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3808    3.6360    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    1.4742    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516    0.5453   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2244    0.7183    0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.0285   -0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6816   -1.4959   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7818   -2.1364   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -2.3136   -0.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5004   -2.8921   -0.9515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4415   -1.9453   -1.3713 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0380   -0.9952   -0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1672    0.4162   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.1324    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8784   -2.5162    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.7093   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.6878   -2.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -0.1077   -2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    0.1879   -3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    0.8028   -3.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.1495   -2.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.8727   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.2112   -0.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5003    1.8341   -0.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4136    0.9349   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9878    2.0292    1.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0816    0.7294    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0523    2.9417    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    2.8060    1.3114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.2483   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.1340   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -0.1553    1.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7892   -0.0985    1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1173   -0.3421    2.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3888   -0.2909    2.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7396   -1.2118    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4400   -2.5191    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.1005    0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9564   -0.8412    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.0285    0.6420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1154   -1.7097   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3624   -1.9162   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460   -3.0178    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384   -0.7291    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    3.2281   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    2.8807   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    4.4658   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2170    3.6580    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970    4.6513    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718    3.1439    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1610    1.0623    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613    0.8763   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.3098   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -1.8755    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -3.0953    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -3.3026   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -3.8152   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -2.5435   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -1.4255   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    0.6937   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.4538   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.1529   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -3.3159   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -2.6632    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.7328    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -1.0635   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.0826   -4.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    1.0135   -4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    1.6416   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    1.9666    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.2871    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.8115   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733    0.9294   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5178   -0.0827    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    0.4366    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7136    0.8638    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054    3.5764    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230    2.3518    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    3.6481    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -1.0952    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.7483    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    0.9036    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.2427    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.5236    3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.6637    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.7508    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -2.9094    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.0398    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929   -1.5308   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -2.9986   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -1.4154   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590   -2.8888    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -3.8798   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372   -3.1437    0.2304 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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 23 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45  5  1  0  0  0  0
 41  7  1  0  0  0  0
 39 10  1  0  0  0  0
 37 13  1  0  0  0  0
 41 39  1  0  0  0  0
 34 15  1  0  0  0  0
 32 17  2  0  0  0  0
 31 19  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  7 54  1  6  0  0  0
  8 55  1  1  0  0  0
 10 56  1  1  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 18 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  6  0  0  0
 26 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  6  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 38 88  1  0  0  0  0
 41 89  1  1  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
 43 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
M  END

     RDKit          3D

 95102  0  0  0  0  0  0  0  0999 V2000
   -6.3431    3.3745   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3784    2.7832    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3808    3.6360    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    1.4742    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516    0.5453   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2244    0.7183    0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.0285   -0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6816   -1.4959   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7818   -2.1364   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -2.3136   -0.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5004   -2.8921   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.9453   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -0.9952   -0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1672    0.4162   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.1324    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8784   -2.5162    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.7093   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.6878   -2.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -0.1077   -2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    0.1879   -3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    0.8028   -3.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.1495   -2.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.8727   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.2112   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003    1.8341   -0.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4136    0.9349   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9878    2.0292    1.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0816    0.7294    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0523    2.9417    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    2.8060    1.3114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.2483   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.1340   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -0.1553    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -0.0985    1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1173   -0.3421    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -0.2909    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -1.2118    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4400   -2.5191    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.1005    0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9564   -0.8412    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.0285    0.6420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1154   -1.7097   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3624   -1.9162   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460   -3.0178    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384   -0.7291    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    3.2281   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    2.8807   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    4.4658   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2170    3.6580    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970    4.6513    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718    3.1439    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1610    1.0623    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613    0.8763   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.3098   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -1.8755    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -3.0953    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -3.3026   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -3.8152   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -2.5435   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -1.4255   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    0.6937   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.4538   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.1529   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -3.3159   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -2.6632    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.7328    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -1.0635   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.0826   -4.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    1.0135   -4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    1.6416   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    1.9666    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.2871    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.8115   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733    0.9294   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5178   -0.0827    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    0.4366    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7136    0.8638    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054    3.5764    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230    2.3518    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    3.6481    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -1.0952    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.7483    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    0.9036    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.2427    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.5236    3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.6637    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.7508    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -2.9094    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.0398    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929   -1.5308   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -2.9986   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -1.4154   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590   -2.8888    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -3.8798   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372   -3.1437    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  6
 23 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  1
 40 41  1  0
  8 42  1  0
 42 43  1  6
 42 44  1  0
 42 45  1  0
 45  5  1  0
 41  7  1  0
 39 10  1  0
 37 13  1  0
 41 39  1  0
 34 15  1  0
 32 17  2  0
 31 19  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  6
  7 54  1  6
  8 55  1  1
 10 56  1  1
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 14 61  1  0
 14 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 18 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  6
 26 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  6
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 38 88  1  0
 41 89  1  1
 43 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
M  END


  Mrv1652307042107433D          

 95102  0  0  0  0            999 V2000
   -6.3431    3.3745   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3784    2.7832    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3808    3.6360    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    1.4742    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516    0.5453   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2244    0.7183    0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.0285   -0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6816   -1.4959   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7818   -2.1364   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -2.3136   -0.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5004   -2.8921   -0.9515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4415   -1.9453   -1.3713 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0380   -0.9952   -0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1672    0.4162   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.1324    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8784   -2.5162    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.7093   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.6878   -2.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -0.1077   -2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    0.1879   -3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    0.8028   -3.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.1495   -2.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.8727   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.2112   -0.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5003    1.8341   -0.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4136    0.9349   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9878    2.0292    1.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0816    0.7294    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0523    2.9417    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    2.8060    1.3114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.2483   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.1340   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -0.1553    1.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7892   -0.0985    1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1173   -0.3421    2.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3888   -0.2909    2.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7396   -1.2118    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4400   -2.5191    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.1005    0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9564   -0.8412    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.0285    0.6420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1154   -1.7097   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3624   -1.9162   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460   -3.0178    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384   -0.7291    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    3.2281   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    2.8807   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    4.4658   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2170    3.6580    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970    4.6513    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718    3.1439    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1610    1.0623    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613    0.8763   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.3098   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -1.8755    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -3.0953    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -3.3026   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -3.8152   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -2.5435   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -1.4255   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    0.6937   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.4538   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.1529   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -3.3159   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -2.6632    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.7328    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -1.0635   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.0826   -4.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    1.0135   -4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    1.6416   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    1.9666    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.2871    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.8115   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733    0.9294   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5178   -0.0827    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    0.4366    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7136    0.8638    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054    3.5764    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230    2.3518    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    3.6481    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -1.0952    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.7483    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    0.9036    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.2427    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.5236    3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.6637    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.7508    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -2.9094    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.0398    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929   -1.5308   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -2.9986   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -1.4154   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590   -2.8888    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -3.8798   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372   -3.1437    0.2304 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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 23 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45  5  1  0  0  0  0
 41  7  1  0  0  0  0
 39 10  1  0  0  0  0
 37 13  1  0  0  0  0
 41 39  1  0  0  0  0
 34 15  1  0  0  0  0
 32 17  2  0  0  0  0
 31 19  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  7 54  1  6  0  0  0
  8 55  1  1  0  0  0
 10 56  1  1  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 18 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  6  0  0  0
 26 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  6  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 38 88  1  0  0  0  0
 41 89  1  1  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
 43 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C1=C2C(N([H])C3=C2C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]4(O[H])[C@@]56O[C@]5([H])[C@]5([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]32C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])=C1[H])C(Cl)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H50ClNO6/c1-19(2)16-26-43-28-30(33(5,6)44-26)42-25-13-14-34(7)35(8)21(12-15-36(34,41)37(25)31(28)45-37)18-22-27-20(17-24(40)32(3,4)38)10-9-11-23(27)39-29(22)35/h9-11,16,21,24-26,28,30-31,39-41H,12-15,17-18H2,1-8H3/t21-,24-,25-,26-,28+,30-,31+,34+,35+,36-,37-/m0/s1

> <INCHI_KEY>
OBPUTJWEHDHPHS-LDVZNYFHSA-N

> <FORMULA>
C37H50ClNO6

> <MOLECULAR_WEIGHT>
640.26

> <EXACT_MASS>
639.332666

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.63260519421473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-9-[(2S)-3-chloro-2-hydroxy-3-methylbutyl]-1,2,24,24-tetramethyl-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
6.397373956666666

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.890055608173501

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.075011132488239

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3239007680698274

> <JCHEM_POLAR_SURFACE_AREA>
96.47000000000001

> <JCHEM_REFRACTIVITY>
173.23530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-9-[(2S)-3-chloro-2-hydroxy-3-methylbutyl]-1,2,24,24-tetramethyl-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95102  0  0  0  0  0  0  0  0999 V2000
   -6.3431    3.3745   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3784    2.7832    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3808    3.6360    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    1.4742    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516    0.5453   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2244    0.7183    0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.0285   -0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6816   -1.4959   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7818   -2.1364   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -2.3136   -0.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5004   -2.8921   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.9453   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -0.9952   -0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1672    0.4162   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.1324    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8784   -2.5162    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.7093   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.6878   -2.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -0.1077   -2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    0.1879   -3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    0.8028   -3.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.1495   -2.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.8727   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.2112   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003    1.8341   -0.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4136    0.9349   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9878    2.0292    1.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0816    0.7294    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0523    2.9417    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    2.8060    1.3114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.2483   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.1340   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -0.1553    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -0.0985    1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1173   -0.3421    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -0.2909    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -1.2118    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4400   -2.5191    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.1005    0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9564   -0.8412    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.0285    0.6420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1154   -1.7097   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3624   -1.9162   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460   -3.0178    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384   -0.7291    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    3.2281   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    2.8807   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    4.4658   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2170    3.6580    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970    4.6513    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718    3.1439    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1610    1.0623    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613    0.8763   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.3098   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -1.8755    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -3.0953    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -3.3026   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -3.8152   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -2.5435   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -1.4255   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    0.6937   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.4538   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.1529   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -3.3159   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -2.6632    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.7328    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -1.0635   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.0826   -4.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    1.0135   -4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    1.6416   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    1.9666    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.2871    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.8115   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733    0.9294   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5178   -0.0827    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    0.4366    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7136    0.8638    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054    3.5764    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230    2.3518    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    3.6481    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -1.0952    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.7483    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    0.9036    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.2427    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.5236    3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.6637    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.7508    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -2.9094    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.0398    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929   -1.5308   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -2.9986   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -1.4154   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590   -2.8888    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -3.8798   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372   -3.1437    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  6
 23 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  1
 40 41  1  0
  8 42  1  0
 42 43  1  6
 42 44  1  0
 42 45  1  0
 45  5  1  0
 41  7  1  0
 39 10  1  0
 37 13  1  0
 41 39  1  0
 34 15  1  0
 32 17  2  0
 31 19  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  6
  7 54  1  6
  8 55  1  1
 10 56  1  1
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 14 61  1  0
 14 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 18 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  6
 26 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  6
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 38 88  1  0
 41 89  1  1
 43 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 44 95  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      -6.343   3.374  -0.450  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.378   2.783   0.452  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.381   3.636   1.145  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.411   1.474   0.644  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.452   0.545  -0.005  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.224   0.718   0.668  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.294  -0.029  -0.050  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.682  -1.496  -0.098  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.782  -2.136  -0.901  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.607  -2.314  -0.143  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.500  -2.892  -0.952  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.442  -1.945  -1.371  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.038  -0.995  -0.333  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.167   0.416  -0.871  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.491  -1.132   0.002  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.878  -2.516   0.445  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.422  -0.709  -1.059  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.597  -0.688  -2.388  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.779  -0.108  -2.647  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.482   0.188  -3.793  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.706   0.803  -3.778  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.276   1.149  -2.563  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.609   0.873  -1.399  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.147   1.211  -0.080  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.500   1.834  -0.085  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.414   0.935  -0.679  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.988   2.029   1.338  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.082   0.729   2.085  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.052   2.942   2.109  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       9.581   2.806   1.311  0.00  0.00          Cl+0
HETATM   31  C   UNK     0       4.368   0.248  -1.432  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.506  -0.134  -0.432  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.297  -0.155   1.053  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.789  -0.099   1.066  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.117  -0.342   2.348  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.389  -0.291   2.061  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.740  -1.212   0.940  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.440  -2.519   1.372  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.203  -1.101   0.605  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.956  -0.841   1.841  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.948   0.029   0.642  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.115  -1.710  -0.433  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.362  -1.916  -1.911  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.546  -3.018   0.250  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.938  -0.729   0.069  0.00  0.00           O+0
HETATM   46  H   UNK     0      -5.314   3.228  -0.013  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.419   2.881  -1.439  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.537   4.466  -0.513  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.217   3.658   2.249  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.397   4.651   0.707  0.00  0.00           H+0
HETATM   51  H   UNK     0      -9.372   3.144   1.006  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.161   1.062   1.296  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.361   0.876  -1.065  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.201   0.310  -1.099  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.521  -1.876   0.954  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.894  -3.095   0.623  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.972  -3.303  -1.896  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.059  -3.815  -0.470  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.445  -2.543  -1.714  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.793  -1.426  -2.311  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.751   0.694  -1.430  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.014   0.454  -1.590  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.355   1.153  -0.092  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.264  -3.316  -0.014  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.884  -2.663   1.538  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.929  -2.733   0.117  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.917  -1.063  -3.086  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.039  -0.083  -4.753  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.219   1.014  -4.715  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.254   1.642  -2.564  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.442   1.967   0.375  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.168   0.287   0.548  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.543   2.812  -0.575  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.273   0.929  -0.204  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.518  -0.083   1.476  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.066   0.437   2.409  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.714   0.864   2.977  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.605   3.576   2.829  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.323   2.352   2.689  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.537   3.648   1.414  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.708  -1.095   1.431  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.673   0.748   1.540  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.509   0.904   0.693  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.371  -1.243   2.897  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.305   0.524   3.016  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.877  -0.664   2.972  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.729   0.751   1.902  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.232  -2.909   1.859  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.555   1.040   0.857  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.393  -1.531  -2.110  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.397  -2.999  -2.165  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.619  -1.415  -2.537  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.259  -2.889   1.316  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.993  -3.880  -0.130  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.637  -3.144   0.230  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   52                                                  
CONECT    5    4    6   45   53                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   41   54                                             
CONECT    8    7    9   42   55                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   39   56                                             
CONECT   11   10   12   57   58                                             
CONECT   12   11   13   59   60                                             
CONECT   13   12   14   15   37                                             
CONECT   14   13   61   62   63                                             
CONECT   15   13   16   17   34                                             
CONECT   16   15   64   65   66                                             
CONECT   17   15   18   32                                                  
CONECT   18   17   19   67                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21   68                                                  
CONECT   21   20   22   69                                                  
CONECT   22   21   23   70                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   71   72                                             
CONECT   25   24   26   27   73                                             
CONECT   26   25   74                                                       
CONECT   27   25   28   29   30                                             
CONECT   28   27   75   76   77                                             
CONECT   29   27   78   79   80                                             
CONECT   30   27                                                            
CONECT   31   23   32   19                                                  
CONECT   32   31   33   17                                                  
CONECT   33   32   34   81   82                                             
CONECT   34   33   35   15   83                                             
CONECT   35   34   36   84   85                                             
CONECT   36   35   37   86   87                                             
CONECT   37   36   38   39   13                                             
CONECT   38   37   88                                                       
CONECT   39   37   40   10   41                                             
CONECT   40   39   41                                                       
CONECT   41   40    7   39   89                                             
CONECT   42    8   43   44   45                                             
CONECT   43   42   90   91   92                                             
CONECT   44   42   93   94   95                                             
CONECT   45   42    5                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   18                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   41                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  204    0
END

RDKit          3D

95102  0  0  0  0  0  0  0  0999 V2000
   -6.3431    3.3745   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3784    2.7832    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3808    3.6360    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    1.4742    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4516    0.5453   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2244    0.7183    0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.0285   -0.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6816   -1.4959   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7818   -2.1364   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -2.3136   -0.1433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5004   -2.8921   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.9453   -1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -0.9952   -0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1672    0.4162   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.1324    0.0024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8784   -2.5162    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -0.7093   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.6878   -2.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -0.1077   -2.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    0.1879   -3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    0.8028   -3.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.1495   -2.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.8727   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    1.2112   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003    1.8341   -0.0853 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4136    0.9349   -0.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9878    2.0292    1.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0816    0.7294    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0523    2.9417    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813    2.8060    1.3114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.2483   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.1340   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -0.1553    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -0.0985    1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1173   -0.3421    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -0.2909    2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -1.2118    0.9396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4400   -2.5191    1.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.1005    0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9564   -0.8412    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.0285    0.6420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1154   -1.7097   -0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3624   -1.9162   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460   -3.0178    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384   -0.7291    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    3.2281   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4186    2.8807   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    4.4658   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2170    3.6580    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970    4.6513    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3718    3.1439    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1610    1.0623    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613    0.8763   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.3098   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -1.8755    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943   -3.0953    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -3.3026   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -3.8152   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -2.5435   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -1.4255   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509    0.6937   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.4538   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.1529   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -3.3159   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839   -2.6632    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.7328    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -1.0635   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.0826   -4.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    1.0135   -4.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    1.6416   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4417    1.9666    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    0.2871    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.8115   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2733    0.9294   -0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5178   -0.0827    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    0.4366    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7136    0.8638    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054    3.5764    2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230    2.3518    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    3.6481    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -1.0952    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    0.7483    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    0.9036    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.2427    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.5236    3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.6637    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.7508    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -2.9094    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.0398    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929   -1.5308   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3966   -2.9986   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6191   -1.4154   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590   -2.8888    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   -3.8798   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372   -3.1437    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  6
 23 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  1
 40 41  1  0
  8 42  1  0
 42 43  1  6
 42 44  1  0
 42 45  1  0
 45  5  1  0
 41  7  1  0
 39 10  1  0
 37 13  1  0
 41 39  1  0
 34 15  1  0
 32 17  2  0
 31 19  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  6
  7 54  1  6
  8 55  1  1
 10 56  1  1
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 14 61  1  0
 14 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 18 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  6
 26 74  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  6
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 38 88  1  0
 41 89  1  1
 43 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀ClNO₆

Average Mass

640.2600 Da

Monoisotopic Mass

639.33267 Da

IUPAC Name

(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-9-[(2S)-3-chloro-2-hydroxy-3-methylbutyl]-1,2,24,24-tetramethyl-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@H](CC6=C5NC5=CC=CC(C[C@H](O)C(C)(C)Cl)=C65)CC[C@@]34O)O[C@@H]2C(C)(C)O1

InChI Identifier

InChI=1S/C37H50ClNO6/c1-19(2)16-26-43-28-30(33(5,6)44-26)42-25-13-14-34(7)35(8)21(12-15-36(34,41)37(25)31(28)45-37)18-22-27-20(17-24(40)32(3,4)38)10-9-11-23(27)39-29(22)35/h9-11,16,21,24-26,28,30-31,39-41H,12-15,17-18H2,1-8H3/t21-,24-,25-,26-,28+,30-,31+,34+,35+,36-,37-/m0/s1

InChI Key

OBPUTJWEHDHPHS-LDVZNYFHSA-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
Tolypocladium	NPAtlas	30702286

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	5.5	ALOGPS
logP	6.4	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	173.24 m³·mol⁻¹	ChemAxon
Polarizability	73.63 Å³	ChemAxon
Number of Rings	8	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

NPAtlas ID

NPA025019

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720793

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tolypocladin E (NP0019153)

MOL for NP0019153 (Tolypocladin E)

3D MOL for NP0019153 (Tolypocladin E)

3D SDF for NP0019153 (Tolypocladin E)

3D-SDF for NP0019153 (Tolypocladin E)

PDB for NP0019153 (Tolypocladin E)

3D PDB for NP0019153 (Tolypocladin E)

SMILES for NP0019153 (Tolypocladin E)

INCHI for NP0019153 (Tolypocladin E)

Structure for NP0019153 (Tolypocladin E)

3D Structure for NP0019153 (Tolypocladin E)