NP-MRD: Showing NP-Card for Rhizoxin Z2 (NP0006547)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:31:56 UTC

Updated at

2021-07-15 16:55:07 UTC

NP-MRD ID

NP0006547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhizoxin Z2

Provided By

NPAtlas

Description

Rhizoxin Z2 is found in Burkholderia.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

 97 99  0  0  0  0            999 V2000
   -7.5447   -4.7241    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -3.3652    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800   -2.8975    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -3.7127    1.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452   -1.4518    1.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1715   -0.8478    0.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8186   -1.4202    0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7318   -1.8002   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -2.1250   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -2.1481   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.2827   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -1.1928   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -0.0425   -0.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9831    0.1346    0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7116    1.4365    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.9662    0.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3145   -2.2097    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -2.6761    2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -1.0871   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -1.4299   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.8850    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -0.9766   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -0.7695   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -0.8673   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -1.2137   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724   -0.6604   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3650   -0.3187    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027   -0.8091    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840   -0.3030    2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458    0.4973    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162    1.2422    3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985    0.4913    1.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.2190   -0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2025    1.4315   -1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0107    1.7289   -2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    2.6134   -2.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7390    3.9256   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.7822   -3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    2.3019   -2.6834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4397    3.2357   -2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413    3.4913   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    2.7959   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6933    3.6189    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    1.4306   -0.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0492    1.5568   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    0.6410    0.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9370   -5.3665    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6180   -4.9587    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789   -5.0143   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -0.9752    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -1.2604    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247   -1.0353   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -2.3421    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -0.6597    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -1.7928   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -2.3935   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0162   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.2329    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.2819    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    2.2861    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.6325   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.7685    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -3.6490    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.0052    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.7784    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.5778   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -2.0143   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -2.1756   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.6278    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -1.2167   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -0.5293    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -2.0758   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158   -0.3583   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3622   -1.5659   -3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7457   -0.7554   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2319   -1.4983    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7829    0.6917    4.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.2805    3.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325    1.2977    3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    1.2399    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    2.0842   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    0.5220   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    2.6250   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    3.7641   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    4.6312   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.3324   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    1.2701   -3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    3.7667   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    4.2034   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.7159   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    3.3542    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    3.4081    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    4.6873    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126    0.9820   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    0.7660    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    0.9781    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600    0.9527    1.6886 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  2  0  0  0  0
  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 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
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46  6  1  0  0  0  0
 32 27  1  0  0  0  0
 39 36  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  6  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 56  1  0  0  0  0
 13 57  1  6  0  0  0
 14 58  1  1  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  1  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 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
 23 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 28 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  6  0  0  0
 35 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 39 87  1  6  0  0  0
 40 88  1  0  0  0  0
 41 89  1  0  0  0  0
 42 90  1  1  0  0  0
 43 91  1  0  0  0  0
 43 92  1  0  0  0  0
 43 93  1  0  0  0  0
 44 94  1  6  0  0  0
 45 95  1  0  0  0  0
 46 96  1  0  0  0  0
 46 97  1  0  0  0  0
M  END

     RDKit          3D

 97 99  0  0  0  0  0  0  0  0999 V2000
   -7.5447   -4.7241    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -3.3652    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800   -2.8975    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -3.7127    1.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452   -1.4518    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -0.8478    0.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8186   -1.4202    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.8002   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -2.1250   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -2.1481   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.2827   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -1.1928   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -0.0425   -0.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9831    0.1346    0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7116    1.4365    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.9662    0.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3145   -2.2097    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -2.6761    2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -1.0871   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -1.4299   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.8850    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -0.9766   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -0.7695   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -0.8673   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -1.2137   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724   -0.6604   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3650   -0.3187    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027   -0.8091    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840   -0.3030    2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458    0.4973    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162    1.2422    3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985    0.4913    1.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.2190   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    1.4315   -1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0107    1.7289   -2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    2.6134   -2.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7390    3.9256   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.7822   -3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    2.3019   -2.6834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4397    3.2357   -2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413    3.4913   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    2.7959   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6933    3.6189    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    1.4306   -0.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0492    1.5568   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    0.6410    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370   -5.3665    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6180   -4.9587    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789   -5.0143   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -0.9752    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -1.2604    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247   -1.0353   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -2.3421    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -0.6597    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -1.7928   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -2.3935   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0162   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.2329    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.2819    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    2.2861    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.6325   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.7685    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -3.6490    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.0052    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.7784    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.5778   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -2.0143   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -2.1756   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.6278    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -1.2167   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -0.5293    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -2.0758   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158   -0.3583   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3622   -1.5659   -3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7457   -0.7554   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2319   -1.4983    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7829    0.6917    4.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.2805    3.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325    1.2977    3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    1.2399    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    2.0842   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    0.5220   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    2.6250   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    3.7641   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    4.6312   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.3324   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    1.2701   -3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    3.7667   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    4.2034   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.7159   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    3.3542    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    3.4081    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    4.6873    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126    0.9820   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    0.7660    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    0.9781    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600    0.9527    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46  6  1  0
 32 27  1  0
 39 36  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  6
  7 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 13 57  1  6
 14 58  1  1
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  1
 18 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 28 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  6
 35 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 39 87  1  6
 40 88  1  0
 41 89  1  0
 42 90  1  1
 43 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  6
 45 95  1  0
 46 96  1  0
 46 97  1  0
M  END


  Mrv1652307012119063D          

 97 99  0  0  0  0            999 V2000
   -7.5447   -4.7241    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -3.3652    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800   -2.8975    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -3.7127    1.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452   -1.4518    1.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1715   -0.8478    0.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8186   -1.4202    0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7318   -1.8002   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -2.1250   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -2.1481   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.2827   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -1.1928   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -0.0425   -0.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9831    0.1346    0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7116    1.4365    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.9662    0.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3145   -2.2097    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -2.6761    2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -1.0871   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -1.4299   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.8850    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -0.9766   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -0.7695   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -0.8673   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -1.2137   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724   -0.6604   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3650   -0.3187    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027   -0.8091    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840   -0.3030    2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458    0.4973    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162    1.2422    3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985    0.4913    1.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.2190   -0.4576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2025    1.4315   -1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0107    1.7289   -2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    2.6134   -2.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7390    3.9256   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.7822   -3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    2.3019   -2.6834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4397    3.2357   -2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413    3.4913   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    2.7959   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6933    3.6189    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    1.4306   -0.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0492    1.5568   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    0.6410    0.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9370   -5.3665    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6180   -4.9587    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789   -5.0143   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -0.9752    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -1.2604    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247   -1.0353   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -2.3421    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -0.6597    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -1.7928   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -2.3935   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0162   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.2329    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.2819    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    2.2861    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.6325   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.7685    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -3.6490    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.0052    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.7784    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.5778   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -2.0143   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -2.1756   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.6278    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -1.2167   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -0.5293    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -2.0758   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158   -0.3583   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3622   -1.5659   -3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7457   -0.7554   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2319   -1.4983    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7829    0.6917    4.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.2805    3.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325    1.2977    3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    1.2399    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    2.0842   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    0.5220   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    2.6250   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    3.7641   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    4.6312   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.3324   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    1.2701   -3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    3.7667   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    4.2034   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.7159   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    3.3542    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    3.4081    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    4.6873    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126    0.9820   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    0.7660    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    0.9781    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600    0.9527    1.6886 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  2  0  0  0  0
  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 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
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46  6  1  0  0  0  0
 32 27  1  0  0  0  0
 39 36  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  6  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 56  1  0  0  0  0
 13 57  1  6  0  0  0
 14 58  1  1  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  1  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 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
 23 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 75  1  0  0  0  0
 28 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  6  0  0  0
 35 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 39 87  1  6  0  0  0
 40 88  1  0  0  0  0
 41 89  1  0  0  0  0
 42 90  1  1  0  0  0
 43 91  1  0  0  0  0
 43 92  1  0  0  0  0
 43 93  1  0  0  0  0
 44 94  1  6  0  0  0
 45 95  1  0  0  0  0
 46 96  1  0  0  0  0
 46 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])\C([H])=C([H])/C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@]2(O[C@]2([H])\C([H])=C([H])/[C@@]1([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])\C(=C(\[H])C1=C([H])OC(=N1)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H51NO9/c1-22(17-28-21-44-26(5)37-28)11-9-12-24(3)35(43-8)25(4)30-20-31(39)36(6)32(46-36)16-15-23(2)29(38)18-27(19-34(41)42-7)13-10-14-33(40)45-30/h9-12,14-17,21,23,25,27,29-32,35,38-39H,13,18-20H2,1-8H3/b11-9+,14-10-,16-15-,22-17-,24-12+/t23-,25+,27-,29-,30+,31+,32-,35+,36-/m1/s1

> <INCHI_KEY>
JYLNHIJYZROVQX-DUCRSMTESA-N

> <FORMULA>
C36H51NO9

> <MOLECULAR_WEIGHT>
641.802

> <EXACT_MASS>
641.356382226

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.93671270312052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.21940592633333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.298585292809168

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.824293502517609

> <JCHEM_PKA_STRONGEST_BASIC>
0.5949792720026289

> <JCHEM_POLAR_SURFACE_AREA>
140.85000000000002

> <JCHEM_REFRACTIVITY>
178.67830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 99  0  0  0  0  0  0  0  0999 V2000
   -7.5447   -4.7241    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -3.3652    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800   -2.8975    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -3.7127    1.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452   -1.4518    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -0.8478    0.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8186   -1.4202    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.8002   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -2.1250   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -2.1481   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.2827   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -1.1928   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -0.0425   -0.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9831    0.1346    0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7116    1.4365    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.9662    0.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3145   -2.2097    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -2.6761    2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -1.0871   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -1.4299   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.8850    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -0.9766   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -0.7695   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -0.8673   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -1.2137   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724   -0.6604   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3650   -0.3187    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027   -0.8091    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840   -0.3030    2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458    0.4973    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162    1.2422    3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985    0.4913    1.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.2190   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    1.4315   -1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0107    1.7289   -2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    2.6134   -2.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7390    3.9256   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.7822   -3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    2.3019   -2.6834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4397    3.2357   -2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413    3.4913   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    2.7959   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6933    3.6189    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    1.4306   -0.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0492    1.5568   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    0.6410    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370   -5.3665    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6180   -4.9587    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789   -5.0143   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -0.9752    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -1.2604    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247   -1.0353   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -2.3421    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -0.6597    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -1.7928   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -2.3935   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0162   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.2329    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.2819    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    2.2861    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.6325   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.7685    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -3.6490    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.0052    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.7784    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.5778   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -2.0143   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -2.1756   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.6278    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -1.2167   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -0.5293    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -2.0758   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158   -0.3583   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3622   -1.5659   -3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7457   -0.7554   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2319   -1.4983    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7829    0.6917    4.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.2805    3.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325    1.2977    3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    1.2399    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    2.0842   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    0.5220   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    2.6250   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    3.7641   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    4.6312   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.3324   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    1.2701   -3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    3.7667   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    4.2034   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.7159   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    3.3542    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    3.4081    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    4.6873    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126    0.9820   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    0.7660    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    0.9781    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600    0.9527    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46  6  1  0
 32 27  1  0
 39 36  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  6
  7 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 13 57  1  6
 14 58  1  1
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  1
 18 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 28 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  6
 35 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 39 87  1  6
 40 88  1  0
 41 89  1  0
 42 90  1  1
 43 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  6
 45 95  1  0
 46 96  1  0
 46 97  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.545  -4.724   0.891  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.269  -3.365   1.056  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.080  -2.898   1.575  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.200  -3.713   1.917  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.845  -1.452   1.727  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.172  -0.848   0.537  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.819  -1.420   0.219  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.732  -1.800  -1.222  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.554  -2.125  -1.738  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.293  -2.148  -1.017  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.672  -3.283  -1.106  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.702  -1.193  -0.296  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.007  -0.043  -0.359  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.983   0.135   0.807  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.712   1.437   0.591  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.961  -0.966   0.949  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.315  -2.210   1.154  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.555  -2.676   2.416  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.997  -1.087  -0.086  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.673  -1.430  -1.485  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.271  -0.885   0.223  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.367  -0.977  -0.712  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.630  -0.770  -0.366  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.714  -0.867  -1.325  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.440  -1.214  -2.767  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.972  -0.660  -0.987  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.365  -0.319   0.367  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.503  -0.809   1.005  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.584  -0.303   2.215  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.546   0.497   2.392  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.316   1.242   3.653  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.799   0.491   1.267  0.00  0.00           N+0
HETATM   33  C   UNK     0      -0.866   1.219  -0.458  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.202   1.432  -1.887  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.011   1.729  -2.583  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.115   2.613  -2.120  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.739   3.926  -1.525  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.244   2.782  -3.593  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.320   2.302  -2.683  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.440   3.236  -2.726  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.241   3.491  -1.685  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.996   2.796  -0.403  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.693   3.619   0.690  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.671   1.431  -0.369  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.049   1.557  -0.190  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.036   0.641   0.739  0.00  0.00           C+0
HETATM   47  H   UNK     0      -6.937  -5.367   1.566  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.618  -4.959   1.132  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.379  -5.014  -0.176  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.837  -0.975   1.842  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.303  -1.260   2.677  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.825  -1.035  -0.354  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.691  -2.342   0.857  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.063  -0.660   0.476  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.648  -1.793  -1.795  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.604  -2.393  -2.812  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.625   0.016  -1.266  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.404   0.233   1.764  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.800   1.282   0.868  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.291   2.286   1.169  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.746   1.633  -0.498  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.484  -0.769   1.947  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.028  -3.649   2.526  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.121  -2.005   3.215  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.622  -2.778   2.682  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.712  -0.578  -2.188  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.712  -2.014  -1.584  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.433  -2.176  -1.896  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.536  -0.628   1.262  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.182  -1.217  -1.733  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.808  -0.529   0.662  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.734  -2.076  -2.730  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.016  -0.358  -3.317  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.362  -1.566  -3.236  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.746  -0.755  -1.779  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.232  -1.498   0.606  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.783   0.692   4.515  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.699   2.281   3.571  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.232   1.298   3.850  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.684   1.240   0.253  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.199   2.084  -0.161  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.665   0.522  -2.306  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.307   2.625  -2.278  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.574   3.764  -0.431  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.592   4.631  -1.616  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.799   4.332  -1.954  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.573   1.270  -3.043  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.662   3.767  -3.644  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.047   4.203  -1.820  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.953   2.716  -0.106  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.334   3.354   1.683  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.781   3.408   0.618  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.535   4.687   0.428  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.513   0.982  -1.367  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.448   0.766   0.242  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.992   0.978   0.856  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.560   0.953   1.689  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50   51                                             
CONECT    6    5    7   46   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   55                                                  
CONECT    9    8   10   56                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   33   57                                             
CONECT   14   13   15   16   58                                             
CONECT   15   14   59   60   61                                             
CONECT   16   14   17   19   62                                             
CONECT   17   16   18                                                       
CONECT   18   17   63   64   65                                             
CONECT   19   16   20   21                                                  
CONECT   20   19   66   67   68                                             
CONECT   21   19   22   69                                                  
CONECT   22   21   23   70                                                  
CONECT   23   22   24   71                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   72   73   74                                             
CONECT   26   24   27   75                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   76                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   77   78   79                                             
CONECT   32   30   27                                                       
CONECT   33   13   34   80   81                                             
CONECT   34   33   35   36   82                                             
CONECT   35   34   83                                                       
CONECT   36   34   37   38   39                                             
CONECT   37   36   84   85   86                                             
CONECT   38   36   39                                                       
CONECT   39   38   40   36   87                                             
CONECT   40   39   41   88                                                  
CONECT   41   40   42   89                                                  
CONECT   42   41   43   44   90                                             
CONECT   43   42   91   92   93                                             
CONECT   44   42   45   46   94                                             
CONECT   45   44   95                                                       
CONECT   46   44    6   96   97                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  198    0
END

RDKit          3D

97 99  0  0  0  0  0  0  0  0999 V2000
   -7.5447   -4.7241    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -3.3652    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800   -2.8975    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -3.7127    1.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8452   -1.4518    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -0.8478    0.5365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8186   -1.4202    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.8002   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -2.1250   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -2.1481   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.2827   -1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -1.1928   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -0.0425   -0.3587 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9831    0.1346    0.8065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7116    1.4365    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -0.9662    0.9488 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3145   -2.2097    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -2.6761    2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -1.0871   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -1.4299   -1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -0.8850    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -0.9766   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -0.7695   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7139   -0.8673   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -1.2137   -2.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724   -0.6604   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3650   -0.3187    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027   -0.8091    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840   -0.3030    2.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458    0.4973    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162    1.2422    3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985    0.4913    1.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    1.2190   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025    1.4315   -1.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0107    1.7289   -2.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    2.6134   -2.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7390    3.9256   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    2.7822   -3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    2.3019   -2.6834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4397    3.2357   -2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413    3.4913   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    2.7959   -0.4025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6933    3.6189    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    1.4306   -0.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0492    1.5568   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    0.6410    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370   -5.3665    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6180   -4.9587    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3789   -5.0143   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374   -0.9752    1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -1.2604    2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247   -1.0353   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -2.3421    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -0.6597    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -1.7928   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -2.3935   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.0162   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.2329    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.2819    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    2.2861    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.6325   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837   -0.7685    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -3.6490    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.0052    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -2.7784    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.5778   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -2.0143   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -2.1756   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.6278    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -1.2167   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -0.5293    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -2.0758   -2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158   -0.3583   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3622   -1.5659   -3.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7457   -0.7554   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2319   -1.4983    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7829    0.6917    4.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.2805    3.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325    1.2977    3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    1.2399    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    2.0842   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645    0.5220   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    2.6250   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    3.7641   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    4.6312   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    4.3324   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    1.2701   -3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    3.7667   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    4.2034   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    2.7159   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    3.3542    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    3.4081    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    4.6873    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126    0.9820   -1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    0.7660    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    0.9781    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600    0.9527    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46  6  1  0
 32 27  1  0
 39 36  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  6
  7 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 13 57  1  6
 14 58  1  1
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  1
 18 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 28 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  6
 35 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 39 87  1  6
 40 88  1  0
 41 89  1  0
 42 90  1  1
 43 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  6
 45 95  1  0
 46 96  1  0
 46 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₅₁NO₉

Average Mass

641.8020 Da

Monoisotopic Mass

641.35638 Da

IUPAC Name

methyl 2-[(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

Traditional Name

methyl [(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8Z)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetate

CAS Registry Number

Not Available

SMILES

CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C/[C@@H](C)[C@H](O)C[C@H](CC(=O)OC)C\C=C/C(=O)O1)C(\C)=C\C=C\C(\C)=C/C1=COC(C)=N1

InChI Identifier

InChI=1S/C36H51NO9/c1-22(17-28-21-44-26(5)37-28)11-9-12-24(3)35(43-8)25(4)30-20-31(39)36(6)32(46-36)16-15-23(2)29(38)18-27(19-34(41)42-7)13-10-14-33(40)45-30/h9-12,14-17,21,23,25,27,29-32,35,38-39H,13,18-20H2,1-8H3/b11-9+,14-10-,16-15-,22-17-,24-12+/t23-,25+,27-,29-,30+,31+,32-,35+,36-/m1/s1

InChI Key

JYLNHIJYZROVQX-DUCRSMTESA-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
Burkholderia	NPAtlas	16939276

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	5.06	ALOGPS
logP	4.22	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	140.85 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.68 m³·mol⁻¹	ChemAxon
Polarizability	71.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Rhizoxin Z2 (NP0006547)

MOL for NP0006547 (Rhizoxin Z2)

3D MOL for NP0006547 (Rhizoxin Z2)

3D SDF for NP0006547 (Rhizoxin Z2)

3D-SDF for NP0006547 (Rhizoxin Z2)

PDB for NP0006547 (Rhizoxin Z2)

3D PDB for NP0006547 (Rhizoxin Z2)

SMILES for NP0006547 (Rhizoxin Z2)

INCHI for NP0006547 (Rhizoxin Z2)

Structure for NP0006547 (Rhizoxin Z2)

3D Structure for NP0006547 (Rhizoxin Z2)