NP-MRD: Showing NP-Card for Rhizoxin S1 (NP0006544)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:31:49 UTC

Updated at

2021-07-15 16:55:07 UTC

NP-MRD ID

NP0006544

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhizoxin S1

Provided By

NPAtlas

Description

Rhizoxin S1 is found in Burkholderia.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

 91 93  0  0  0  0            999 V2000
    7.1760    0.3421    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.1489   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    1.4187   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.1448   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.8457   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.1329    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -0.4158    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.0969    0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1263    0.4670    1.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.5135    0.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5511   -2.3708    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.6777    0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9246   -1.1030   -0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5904   -2.1826   -1.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5410   -1.7448   -3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -2.3473   -1.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6158   -3.7073   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -1.4458   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -1.1368   -1.5472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3204   -1.3175   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -0.2330   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.0780   -1.8157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5506    1.9977   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.7652   -0.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5487    1.6459   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    1.6721    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4818    0.5404    1.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5471    0.6958    2.6632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4383    1.9484    3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    2.0069    4.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005    3.1019    3.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.4181    2.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0892   -0.9674    2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -1.6144    3.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.1113    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.9431    3.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.8219    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    1.6540   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470    1.4375   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667    1.5132    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1345    1.2194    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794    0.9555   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    0.5850   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730    1.0899   -1.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    0.9023    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.1293    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -0.5370    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    1.8785   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    2.4400   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.1781   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.3628    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -0.7327    2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.3220    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.4738   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    1.4037    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.9879   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -3.2903    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -2.7921    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -1.9125    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -2.7325    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.2586   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.7836   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -3.1283   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -0.8017   -3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -4.4444   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -3.9301   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -3.9052    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.4048   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -2.3249   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583   -0.4162   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.1116   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    1.4106   -3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512    2.2376   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    2.9209   -2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    2.8831   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    1.8263   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    1.7580    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    2.6078    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123   -0.4590    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166    0.6657    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5697   -0.1982    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0965    3.2159    3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    1.1484    3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.5298    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -1.4738    3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -2.6268    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    2.2401   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3408    1.7673    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2436    1.3671   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5085    0.5972   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8783   -0.4091   -2.0557 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  2 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 37 12  1  0  0  0  0
 44 39  1  0  0  0  0
 19 16  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  6  0  0  0
  9 55  1  0  0  0  0
 10 56  1  6  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  6  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  6  0  0  0
 15 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 19 68  1  6  0  0  0
 20 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 71  1  6  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  6  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  6  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 38 87  1  0  0  0  0
 40 88  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
M  END

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
    7.1760    0.3421    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.1489   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    1.4187   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.1448   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.8457   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.1329    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -0.4158    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.0969    0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1263    0.4670    1.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.5135    0.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5511   -2.3708    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.6777    0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9246   -1.1030   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -2.1826   -1.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5410   -1.7448   -3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -2.3473   -1.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6158   -3.7073   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -1.4458   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -1.1368   -1.5472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3204   -1.3175   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -0.2330   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.0780   -1.8157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5506    1.9977   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.7652   -0.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5487    1.6459   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    1.6721    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    0.5404    1.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5471    0.6958    2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383    1.9484    3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    2.0069    4.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005    3.1019    3.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.4181    2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -0.9674    2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -1.6144    3.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.1113    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.9431    3.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.8219    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    1.6540   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470    1.4375   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667    1.5132    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1345    1.2194    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794    0.9555   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    0.5850   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730    1.0899   -1.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    0.9023    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.1293    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -0.5370    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    1.8785   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    2.4400   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.1781   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.3628    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -0.7327    2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.3220    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.4738   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    1.4037    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.9879   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -3.2903    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -2.7921    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -1.9125    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -2.7325    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.2586   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.7836   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -3.1283   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -0.8017   -3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -4.4444   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -3.9301   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -3.9052    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.4048   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -2.3249   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583   -0.4162   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.1116   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    1.4106   -3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512    2.2376   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    2.9209   -2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    2.8831   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    1.8263   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    1.7580    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    2.6078    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123   -0.4590    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166    0.6657    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5697   -0.1982    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0965    3.2159    3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    1.1484    3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.5298    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -1.4738    3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -2.6268    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    2.2401   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3408    1.7673    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2436    1.3671   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5085    0.5972   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8783   -0.4091   -2.0557 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  2 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 37 12  1  0
 44 39  1  0
 19 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
  9 55  1  0
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  6
 15 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 19 68  1  6
 20 69  1  0
 21 70  1  0
 22 71  1  6
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  6
 28 80  1  0
 28 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 38 87  1  0
 40 88  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
M  END


  Mrv1652307012119063D          

 91 93  0  0  0  0            999 V2000
    7.1760    0.3421    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.1489   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    1.4187   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.1448   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.8457   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.1329    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -0.4158    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.0969    0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1263    0.4670    1.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.5135    0.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5511   -2.3708    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.6777    0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9246   -1.1030   -0.8433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5904   -2.1826   -1.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5410   -1.7448   -3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -2.3473   -1.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6158   -3.7073   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -1.4458   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -1.1368   -1.5472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3204   -1.3175   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -0.2330   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.0780   -1.8157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5506    1.9977   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.7652   -0.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5487    1.6459   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    1.6721    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4818    0.5404    1.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5471    0.6958    2.6632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4383    1.9484    3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    2.0069    4.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005    3.1019    3.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.4181    2.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0892   -0.9674    2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -1.6144    3.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.1113    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.9431    3.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.8219    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    1.6540   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470    1.4375   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667    1.5132    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1345    1.2194    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794    0.9555   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    0.5850   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730    1.0899   -1.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    0.9023    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.1293    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -0.5370    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    1.8785   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    2.4400   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.1781   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.3628    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -0.7327    2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.3220    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.4738   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    1.4037    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.9879   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -3.2903    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -2.7921    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -1.9125    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -2.7325    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.2586   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.7836   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -3.1283   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -0.8017   -3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -4.4444   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -3.9301   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -3.9052    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.4048   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -2.3249   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583   -0.4162   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.1116   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    1.4106   -3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512    2.2376   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    2.9209   -2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    2.8831   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    1.8263   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    1.7580    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    2.6078    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123   -0.4590    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166    0.6657    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5697   -0.1982    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0965    3.2159    3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    1.1484    3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.5298    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -1.4738    3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -2.6268    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    2.2401   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3408    1.7673    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2436    1.3671   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5085    0.5972   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8783   -0.4091   -2.0557 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  2 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 37 12  1  0  0  0  0
 44 39  1  0  0  0  0
 19 16  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  6  0  0  0
  9 55  1  0  0  0  0
 10 56  1  6  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  6  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  6  0  0  0
 15 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 19 68  1  6  0  0  0
 20 69  1  0  0  0  0
 21 70  1  0  0  0  0
 22 71  1  6  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  6  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  6  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 38 87  1  0  0  0  0
 40 88  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006544

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([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@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[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/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)/b9-7-,12-8-,14-13-,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1

> <INCHI_KEY>
PXJPQCKYDGVLKQ-ALJWAMRLSA-N

> <FORMULA>
C34H47NO9

> <MOLECULAR_WEIGHT>
613.748

> <EXACT_MASS>
613.325082097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.50487831379252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,8E)-3-hydroxy-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]acetic acid

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.430385366666665

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.693261431084405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.166171293503537

> <JCHEM_PKA_STRONGEST_BASIC>
0.5948588487087311

> <JCHEM_POLAR_SURFACE_AREA>
162.84999999999997

> <JCHEM_REFRACTIVITY>
169.15800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,8E)-3-hydroxy-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]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 93  0  0  0  0  0  0  0  0999 V2000
    7.1760    0.3421    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.1489   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    1.4187   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.1448   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.8457   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.1329    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -0.4158    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.0969    0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1263    0.4670    1.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.5135    0.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5511   -2.3708    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.6777    0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9246   -1.1030   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -2.1826   -1.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5410   -1.7448   -3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -2.3473   -1.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6158   -3.7073   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -1.4458   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -1.1368   -1.5472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3204   -1.3175   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -0.2330   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.0780   -1.8157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5506    1.9977   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.7652   -0.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5487    1.6459   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    1.6721    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    0.5404    1.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5471    0.6958    2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383    1.9484    3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    2.0069    4.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005    3.1019    3.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.4181    2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -0.9674    2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -1.6144    3.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.1113    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.9431    3.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.8219    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    1.6540   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470    1.4375   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667    1.5132    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1345    1.2194    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794    0.9555   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    0.5850   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730    1.0899   -1.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    0.9023    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.1293    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -0.5370    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    1.8785   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    2.4400   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.1781   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.3628    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -0.7327    2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.3220    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.4738   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    1.4037    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.9879   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -3.2903    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -2.7921    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -1.9125    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -2.7325    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.2586   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.7836   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -3.1283   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -0.8017   -3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -4.4444   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -3.9301   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -3.9052    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.4048   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -2.3249   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583   -0.4162   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.1116   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    1.4106   -3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512    2.2376   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    2.9209   -2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    2.8831   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    1.8263   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    1.7580    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    2.6078    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123   -0.4590    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166    0.6657    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5697   -0.1982    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0965    3.2159    3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    1.1484    3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.5298    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -1.4738    3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -2.6268    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    2.2401   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3408    1.7673    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2436    1.3671   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5085    0.5972   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8783   -0.4091   -2.0557 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  2 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 37 12  1  0
 44 39  1  0
 19 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
  9 55  1  0
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  6
 15 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 19 68  1  6
 20 69  1  0
 21 70  1  0
 22 71  1  6
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  6
 28 80  1  0
 28 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 38 87  1  0
 40 88  1  0
 43 89  1  0
 43 90  1  0
 43 91  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       7.176   0.342   0.303  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.938   1.149  -0.916  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.644   1.419  -1.396  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.494   1.145  -1.053  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.210   0.846  -0.680  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.820   0.133   0.370  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.840  -0.416   1.272  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.388  -0.097   0.591  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.126   0.467   1.874  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.963  -1.514   0.622  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.551  -2.371   1.704  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.562  -1.678   0.518  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.925  -1.103  -0.843  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.590  -2.183  -1.708  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.541  -1.745  -3.019  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.045  -2.347  -1.293  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.616  -3.707  -1.082  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.362  -1.446  -0.279  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.853  -1.137  -1.547  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.320  -1.317  -1.596  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.066  -0.233  -1.724  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.477   1.078  -1.816  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.551   1.998  -2.445  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.954   1.765  -0.622  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.549   1.646  -0.450  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.683   1.672   0.648  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.482   0.540   1.560  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.547   0.696   2.663  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.438   1.948   3.403  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.726   2.007   4.431  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.101   3.102   3.015  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.138   0.418   2.222  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.089  -0.967   2.816  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.965  -1.614   3.026  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.633  -1.111   2.727  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.880  -0.943   3.784  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.144  -0.822   1.494  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.016   1.654  -1.556  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.347   1.438  -1.089  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.867   1.513   0.184  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.134   1.219   0.106  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.479   0.956  -1.141  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.847   0.585  -1.586  0.00  0.00           C+0
HETATM   44  N   UNK     0      10.373   1.090  -1.886  0.00  0.00           N+0
HETATM   45  H   UNK     0       6.942   0.902   1.207  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.158  -0.129   0.282  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.454  -0.537   0.261  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.582   1.879  -2.465  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.134   2.440  -1.430  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.320   1.178  -1.291  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.604   0.363   1.536  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.426  -0.733   2.277  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.289  -1.322   0.833  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.729   0.474  -0.089  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.454   1.404   1.798  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.379  -1.988  -0.348  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.877  -3.290   1.781  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.540  -2.792   1.494  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.449  -1.913   2.717  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.774  -2.732   0.637  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.619  -0.259  -0.764  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.040  -0.784  -1.405  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.068  -3.128  -1.568  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.302  -0.802  -3.106  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.795  -4.444  -1.335  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.486  -3.930  -1.714  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.818  -3.905   0.015  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.363  -0.405  -2.207  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.718  -2.325  -1.524  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.158  -0.416  -1.753  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.651   1.112  -2.590  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.123   1.411  -3.184  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.251   2.238  -1.622  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.114   2.921  -2.825  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.004   2.883  -0.897  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.182   1.826  -1.374  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.767   1.758   0.436  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.458   2.608   1.250  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.712  -0.459   1.129  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.517   0.666   2.077  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.570  -0.198   3.286  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.097   3.216   3.055  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.101   1.148   3.064  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.277   0.530   1.558  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.030  -1.474   3.083  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.075  -2.627   3.485  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.784   2.240  -2.456  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.341   1.767   1.091  0.00  0.00           H+0
HETATM   89  H   UNK     0      13.244   1.367  -2.295  0.00  0.00           H+0
HETATM   90  H   UNK     0      13.508   0.597  -0.711  0.00  0.00           H+0
HETATM   91  H   UNK     0      12.878  -0.409  -2.056  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4   48                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   51   52   53                                             
CONECT    8    6    9   10   54                                             
CONECT    9    8   55                                                       
CONECT   10    8   11   12   56                                             
CONECT   11   10   57   58   59                                             
CONECT   12   10   13   37   60                                             
CONECT   13   12   14   61   62                                             
CONECT   14   13   15   16   63                                             
CONECT   15   14   64                                                       
CONECT   16   14   17   18   19                                             
CONECT   17   16   65   66   67                                             
CONECT   18   16   19                                                       
CONECT   19   18   20   16   68                                             
CONECT   20   19   21   69                                                  
CONECT   21   20   22   70                                                  
CONECT   22   21   23   24   71                                             
CONECT   23   22   72   73   74                                             
CONECT   24   22   25   26   75                                             
CONECT   25   24   76                                                       
CONECT   26   24   27   77   78                                             
CONECT   27   26   28   32   79                                             
CONECT   28   27   29   80   81                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   82                                                       
CONECT   32   27   33   83   84                                             
CONECT   33   32   34   85                                                  
CONECT   34   33   35   86                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   12                                                       
CONECT   38    2   39   87                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   88                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   89   90   91                                             
CONECT   44   42   39                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   38                                                            
CONECT   88   40                                                            
CONECT   89   43                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  186    0
END

RDKit          3D

91 93  0  0  0  0  0  0  0  0999 V2000
    7.1760    0.3421    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.1489   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    1.4187   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.1448   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.8457   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.1329    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400   -0.4158    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.0969    0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1263    0.4670    1.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9629   -1.5135    0.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5511   -2.3708    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -1.6777    0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9246   -1.1030   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -2.1826   -1.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5410   -1.7448   -3.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -2.3473   -1.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6158   -3.7073   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -1.4458   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -1.1368   -1.5472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3204   -1.3175   -1.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657   -0.2330   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.0780   -1.8157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5506    1.9977   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.7652   -0.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5487    1.6459   -0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6834    1.6721    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4818    0.5404    1.5597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5471    0.6958    2.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383    1.9484    3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257    2.0069    4.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1005    3.1019    3.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.4181    2.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -0.9674    2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -1.6144    3.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.1113    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.9431    3.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.8219    1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0159    1.6540   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470    1.4375   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8667    1.5132    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1345    1.2194    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794    0.9555   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    0.5850   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730    1.0899   -1.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    0.9023    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -0.1293    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537   -0.5370    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    1.8785   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    2.4400   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.1781   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.3628    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -0.7327    2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.3220    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292    0.4738   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    1.4037    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -1.9879   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -3.2903    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -2.7921    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -1.9125    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -2.7325    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.2586   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.7836   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -3.1283   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -0.8017   -3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -4.4444   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -3.9301   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -3.9052    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.4048   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184   -2.3249   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583   -0.4162   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.1116   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    1.4106   -3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512    2.2376   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    2.9209   -2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    2.8831   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    1.8263   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7673    1.7580    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    2.6078    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123   -0.4590    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166    0.6657    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5697   -0.1982    3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0965    3.2159    3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    1.1484    3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    0.5298    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304   -1.4738    3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -2.6268    3.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7842    2.2401   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3408    1.7673    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2436    1.3671   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5085    0.5972   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8783   -0.4091   -2.0557 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  2 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 37 12  1  0
 44 39  1  0
 19 16  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
  9 55  1  0
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  6
 15 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 19 68  1  6
 20 69  1  0
 21 70  1  0
 22 71  1  6
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  6
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  6
 28 80  1  0
 28 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 38 87  1  0
 40 88  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₄₇NO₉

Average Mass

613.7480 Da

Monoisotopic Mass

613.32508 Da

IUPAC Name

2-[(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,8E)-3-hydroxy-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]acetic acid

Traditional Name

[(1R,2S,4S,7Z,10R,12R,13R,14Z,16R)-2,12-dihydroxy-4-[(2R,3R,4E,8E)-3-hydroxy-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]acetic acid

CAS Registry Number

Not Available

SMILES

C[C@H]([C@@H](O)C(\C)=C\C=C\C(\C)=C\C1=COC(C)=N1)[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)=O)C\C=C/C(=O)O1

InChI Identifier

InChI=1S/C34H47NO9/c1-20(15-26-19-42-24(5)35-26)9-7-10-22(3)33(41)23(4)28-18-29(37)34(6)30(44-34)14-13-21(2)27(36)16-25(17-31(38)39)11-8-12-32(40)43-28/h7-10,12-15,19,21,23,25,27-30,33,36-37,41H,11,16-18H2,1-6H3,(H,38,39)/b9-7+,12-8-,14-13-,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1

InChI Key

PXJPQCKYDGVLKQ-ALJWAMRLSA-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	3.82	ALOGPS
logP	3.43	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.85 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.16 m³·mol⁻¹	ChemAxon
Polarizability	68.5 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 S1 (NP0006544)

MOL for NP0006544 (Rhizoxin S1)

3D MOL for NP0006544 (Rhizoxin S1)

3D SDF for NP0006544 (Rhizoxin S1)

3D-SDF for NP0006544 (Rhizoxin S1)

PDB for NP0006544 (Rhizoxin S1)

3D PDB for NP0006544 (Rhizoxin S1)

SMILES for NP0006544 (Rhizoxin S1)

INCHI for NP0006544 (Rhizoxin S1)

Structure for NP0006544 (Rhizoxin S1)

3D Structure for NP0006544 (Rhizoxin S1)