NP-MRD: Showing NP-Card for Enacyloxin IIa methyl ester (NP0024673)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 16:59:24 UTC

Updated at

2021-06-29 23:49:09 UTC

NP-MRD ID

NP0024673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Enacyloxin IIa methyl ester

Provided By

JEOL Database JEOL Logo

Description

Enacyloxin IIa methyl ester is found in Frateuria. It was first documented in 1992 (Watanabe, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118593D          

 95 95  0  0  0  0            999 V2000
   -3.7059   -6.5357    3.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -7.2069    1.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4630   -6.2430    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -6.3888   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -5.4319   -1.5198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7695   -6.2340   -2.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -5.6510   -3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -6.5341   -4.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -4.4884   -3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -4.6779   -2.1003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8210   -5.8323   -2.8825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -3.5560   -3.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2978   -2.6796   -2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -2.6820   -3.5449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0271   -1.8643   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638   -2.3369   -1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -0.4360   -2.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2254   -0.1911   -2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.5430   -2.7889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3249    0.6291   -4.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223    1.9730   -2.1732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2311    1.9603   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    2.6395   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    3.3411   -3.6717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    2.7450   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    3.3859   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    3.4383    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    4.0792    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    4.1844    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    3.6333    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    4.8826    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    5.0813    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    5.7824    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    6.0010    2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    6.7192    2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    7.1416    3.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    6.8224    1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    7.5457    0.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3433    7.0554   -0.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3746    7.4356   -1.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1337    6.5491   -1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    6.9417   -1.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    5.2487   -1.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    4.3395   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    8.9299   -1.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6051    9.4321   -0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6325    9.0660    0.7299 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1683    9.5718    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -5.6945    3.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -7.2508    3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -6.1584    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -7.5925    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -8.0695    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -5.3932    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -7.2493   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -4.7015   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -7.4807   -4.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -6.2484   -4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -4.2383   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -4.0056   -4.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -3.1049   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089   -3.2708   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -1.9916   -4.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.2978   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.9301   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    0.1372   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    0.8173   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    2.6018   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495    1.2859   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694    1.6285   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    2.9640   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.3025   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    3.8363   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    2.9871    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    4.5185   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    3.1265    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.4397    3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    2.9004    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    5.2765    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    4.7163    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    6.1480    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    5.6865    3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846    7.3135    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    7.4919   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9677   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735    7.2492   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    3.3381   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    4.6018   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.3273   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    9.5013   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    9.1539   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    9.0312   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   10.5212   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760    9.5809    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066    8.9984    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  0  0  0  0
 10  5  1  0  0  0  0
 35 37  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  2  0  0  0  0
  5  4  1  0  0  0  0
 35 36  2  0  0  0  0
  4  3  2  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 29 31  1  0  0  0  0
  6  7  1  0  0  0  0
 23 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
 21 19  1  0  0  0  0
 37 38  1  0  0  0  0
 38 47  1  0  0  0  0
 31 32  2  0  0  0  0
 19 17  1  0  0  0  0
 26 27  2  0  0  0  0
 17 15  1  0  0  0  0
 32 33  1  0  0  0  0
 38 39  1  0  0  0  0
 47 46  1  0  0  0  0
 46 45  1  0  0  0  0
 45 40  1  0  0  0  0
 40 39  1  0  0  0  0
 15 16  2  0  0  0  0
 40 41  1  0  0  0  0
 23 25  2  0  0  0  0
 41 43  1  0  0  0  0
 15 14  1  0  0  0  0
 43 44  1  0  0  0  0
 33 34  2  0  0  0  0
 41 42  2  0  0  0  0
 14 12  1  0  0  0  0
 47 48  1  0  0  0  0
 27 28  1  0  0  0  0
 21 22  1  0  0  0  0
 12 10  1  0  0  0  0
 19 20  1  0  0  0  0
 34 35  1  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 21 68  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 19 66  1  0  0  0  0
 17 64  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 12 60  1  0  0  0  0
 10 59  1  0  0  0  0
  5 56  1  0  0  0  0
  4 55  1  0  0  0  0
  3 54  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
 38 83  1  0  0  0  0
 47 94  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
 40 86  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
 48 95  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 20 67  1  0  0  0  0
 18 65  1  0  0  0  0
 13 61  1  0  0  0  0
M  END

     RDKit          3D

 95 95  0  0  0  0  0  0  0  0999 V2000
   -3.7059   -6.5357    3.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -7.2069    1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -6.2430    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -6.3888   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -5.4319   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -6.2340   -2.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -5.6510   -3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -6.5341   -4.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -4.4884   -3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -4.6779   -2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   -5.8323   -2.8825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -3.5560   -3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -2.6796   -2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -2.6820   -3.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -1.8643   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638   -2.3369   -1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -0.4360   -2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -0.1911   -2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.5430   -2.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    0.6291   -4.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223    1.9730   -2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.9603   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    2.6395   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    3.3411   -3.6717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    2.7450   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    3.3859   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    3.4383    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    4.0792    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    4.1844    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    3.6333    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    4.8826    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    5.0813    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    5.7824    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    6.0010    2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    6.7192    2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    7.1416    3.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    6.8224    1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    7.5457    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433    7.0554   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746    7.4356   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    6.5491   -1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    6.9417   -1.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    5.2487   -1.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    4.3395   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    8.9299   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    9.4321   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325    9.0660    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    9.5718    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -5.6945    3.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -7.2508    3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -6.1584    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -7.5925    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -8.0695    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -5.3932    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -7.2493   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -4.7015   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -7.4807   -4.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -6.2484   -4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -4.2383   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -4.0056   -4.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -3.1049   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089   -3.2708   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -1.9916   -4.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.2978   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.9301   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    0.1372   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    0.8173   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    2.6018   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495    1.2859   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694    1.6285   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    2.9640   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.3025   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    3.8363   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    2.9871    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    4.5185   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    3.1265    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.4397    3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    2.9004    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    5.2765    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    4.7163    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    6.1480    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    5.6865    3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846    7.3135    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    7.4919   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9677   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735    7.2492   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    3.3381   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    4.6018   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.3273   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    9.5013   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    9.1539   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    9.0312   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   10.5212   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760    9.5809    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066    8.9984    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  0
 10  5  1  0
 35 37  1  0
  5  6  1  0
 28 29  2  0
  5  4  1  0
 35 36  2  0
  4  3  2  0
 25 26  1  0
  3  2  1  0
 29 30  1  0
  2  1  1  0
 29 31  1  0
  6  7  1  0
 23 24  1  0
  7  9  2  0
  7  8  1  0
 21 19  1  0
 37 38  1  0
 38 47  1  0
 31 32  2  0
 19 17  1  0
 26 27  2  0
 17 15  1  0
 32 33  1  0
 38 39  1  0
 47 46  1  0
 46 45  1  0
 45 40  1  0
 40 39  1  0
 15 16  2  0
 40 41  1  0
 23 25  2  0
 41 43  1  0
 15 14  1  0
 43 44  1  0
 33 34  2  0
 41 42  2  0
 14 12  1  0
 47 48  1  0
 27 28  1  0
 21 22  1  0
 12 10  1  0
 19 20  1  0
 34 35  1  0
 17 18  1  0
 10 11  1  0
 12 13  1  0
 21 68  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 19 66  1  0
 17 64  1  0
 14 62  1  0
 14 63  1  0
 12 60  1  0
 10 59  1  0
  5 56  1  0
  4 55  1  0
  3 54  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  8 57  1  0
  8 58  1  0
 38 83  1  0
 47 94  1  0
 46 92  1  0
 46 93  1  0
 45 90  1  0
 45 91  1  0
 40 86  1  0
 39 84  1  0
 39 85  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
 48 95  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 20 67  1  0
 18 65  1  0
 13 61  1  0
M  END


  Mrv1652306192118593D          

 95 95  0  0  0  0            999 V2000
   -3.7059   -6.5357    3.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -7.2069    1.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4630   -6.2430    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -6.3888   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -5.4319   -1.5198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7695   -6.2340   -2.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -5.6510   -3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -6.5341   -4.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -4.4884   -3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -4.6779   -2.1003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8210   -5.8323   -2.8825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -3.5560   -3.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2978   -2.6796   -2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -2.6820   -3.5449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0271   -1.8643   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638   -2.3369   -1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -0.4360   -2.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2254   -0.1911   -2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.5430   -2.7889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3249    0.6291   -4.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223    1.9730   -2.1732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2311    1.9603   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    2.6395   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    3.3411   -3.6717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    2.7450   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    3.3859   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    3.4383    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    4.0792    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    4.1844    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    3.6333    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    4.8826    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    5.0813    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    5.7824    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    6.0010    2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    6.7192    2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    7.1416    3.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    6.8224    1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    7.5457    0.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3433    7.0554   -0.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3746    7.4356   -1.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1337    6.5491   -1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    6.9417   -1.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    5.2487   -1.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    4.3395   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    8.9299   -1.7214 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6051    9.4321   -0.3397 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6325    9.0660    0.7299 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1683    9.5718    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -5.6945    3.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -7.2508    3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -6.1584    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -7.5925    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -8.0695    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -5.3932    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -7.2493   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -4.7015   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -7.4807   -4.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -6.2484   -4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -4.2383   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -4.0056   -4.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -3.1049   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089   -3.2708   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -1.9916   -4.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.2978   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.9301   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    0.1372   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    0.8173   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    2.6018   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495    1.2859   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694    1.6285   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    2.9640   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.3025   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    3.8363   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    2.9871    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    4.5185   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    3.1265    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.4397    3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    2.9004    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    5.2765    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    4.7163    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    6.1480    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    5.6865    3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846    7.3135    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    7.4919   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9677   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735    7.2492   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    3.3381   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    4.6018   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.3273   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    9.5013   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    9.1539   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    9.0312   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   10.5212   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760    9.5809    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066    8.9984    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  0  0  0  0
 10  5  1  0  0  0  0
 35 37  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  2  0  0  0  0
  5  4  1  0  0  0  0
 35 36  2  0  0  0  0
  4  3  2  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 29 31  1  0  0  0  0
  6  7  1  0  0  0  0
 23 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
 21 19  1  0  0  0  0
 37 38  1  0  0  0  0
 38 47  1  0  0  0  0
 31 32  2  0  0  0  0
 19 17  1  0  0  0  0
 26 27  2  0  0  0  0
 17 15  1  0  0  0  0
 32 33  1  0  0  0  0
 38 39  1  0  0  0  0
 47 46  1  0  0  0  0
 46 45  1  0  0  0  0
 45 40  1  0  0  0  0
 40 39  1  0  0  0  0
 15 16  2  0  0  0  0
 40 41  1  0  0  0  0
 23 25  2  0  0  0  0
 41 43  1  0  0  0  0
 15 14  1  0  0  0  0
 43 44  1  0  0  0  0
 33 34  2  0  0  0  0
 41 42  2  0  0  0  0
 14 12  1  0  0  0  0
 47 48  1  0  0  0  0
 27 28  1  0  0  0  0
 21 22  1  0  0  0  0
 12 10  1  0  0  0  0
 19 20  1  0  0  0  0
 34 35  1  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 21 68  1  0  0  0  0
 25 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 19 66  1  0  0  0  0
 17 64  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 12 60  1  0  0  0  0
 10 59  1  0  0  0  0
  5 56  1  0  0  0  0
  4 55  1  0  0  0  0
  3 54  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
 38 83  1  0  0  0  0
 47 94  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
 40 86  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
 48 95  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 20 67  1  0  0  0  0
 18 65  1  0  0  0  0
 13 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)C([H])([H])[C@@]([H])(O[H])[C@@]([H])(Cl)[C@]([H])(OC(=O)N([H])[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(\Cl)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])O[H])/C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H47Cl2NO11/c1-5-6-14-27(48-34(37)45)30(36)25(39)19-26(40)32(43)31(42)21(3)23(35)13-9-7-11-20(2)12-8-10-15-29(41)47-28-18-22(33(44)46-4)16-17-24(28)38/h6-15,21-22,24-25,27-28,30-32,38-39,42-43H,5,16-19H2,1-4H3,(H2,37,45)/b9-7+,12-8+,14-6+,15-10+,20-11+,23-13-/t21-,22-,24+,25+,27+,28-,30+,31+,32+/m0/s1

> <INCHI_KEY>
LJZDJQVVDSLFSW-GJUJAKFPSA-N

> <FORMULA>
C34H47Cl2NO11

> <MOLECULAR_WEIGHT>
716.65

> <EXACT_MASS>
715.2526167

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.73477985814074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,3S,4R)-3-{[(2E,4E,6E,8E,10Z,12R,13R,14S,17R,18R,19R,20E)-19-(carbamoyloxy)-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.872031645

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.131318671399516

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.97725052323589

> <JCHEM_PKA_STRONGEST_BASIC>
-3.160193577319557

> <JCHEM_POLAR_SURFACE_AREA>
202.90999999999997

> <JCHEM_REFRACTIVITY>
186.10450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,3S,4R)-3-{[(2E,4E,6E,8E,10Z,12R,13R,14S,17R,18R,19R,20E)-19-(carbamoyloxy)-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 95  0  0  0  0  0  0  0  0999 V2000
   -3.7059   -6.5357    3.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -7.2069    1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -6.2430    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -6.3888   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -5.4319   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -6.2340   -2.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -5.6510   -3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -6.5341   -4.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -4.4884   -3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -4.6779   -2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   -5.8323   -2.8825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -3.5560   -3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -2.6796   -2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -2.6820   -3.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -1.8643   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638   -2.3369   -1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -0.4360   -2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -0.1911   -2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.5430   -2.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    0.6291   -4.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223    1.9730   -2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.9603   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    2.6395   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    3.3411   -3.6717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    2.7450   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    3.3859   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    3.4383    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    4.0792    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    4.1844    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    3.6333    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    4.8826    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    5.0813    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    5.7824    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    6.0010    2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    6.7192    2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    7.1416    3.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    6.8224    1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    7.5457    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433    7.0554   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746    7.4356   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    6.5491   -1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    6.9417   -1.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    5.2487   -1.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    4.3395   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    8.9299   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    9.4321   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325    9.0660    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    9.5718    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -5.6945    3.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -7.2508    3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -6.1584    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -7.5925    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -8.0695    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -5.3932    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -7.2493   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -4.7015   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -7.4807   -4.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -6.2484   -4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -4.2383   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -4.0056   -4.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -3.1049   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089   -3.2708   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -1.9916   -4.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.2978   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.9301   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    0.1372   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    0.8173   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    2.6018   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495    1.2859   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694    1.6285   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    2.9640   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.3025   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    3.8363   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    2.9871    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    4.5185   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    3.1265    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.4397    3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    2.9004    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    5.2765    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    4.7163    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    6.1480    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    5.6865    3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846    7.3135    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    7.4919   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9677   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735    7.2492   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    3.3381   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    4.6018   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.3273   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    9.5013   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    9.1539   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    9.0312   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   10.5212   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760    9.5809    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066    8.9984    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  0
 10  5  1  0
 35 37  1  0
  5  6  1  0
 28 29  2  0
  5  4  1  0
 35 36  2  0
  4  3  2  0
 25 26  1  0
  3  2  1  0
 29 30  1  0
  2  1  1  0
 29 31  1  0
  6  7  1  0
 23 24  1  0
  7  9  2  0
  7  8  1  0
 21 19  1  0
 37 38  1  0
 38 47  1  0
 31 32  2  0
 19 17  1  0
 26 27  2  0
 17 15  1  0
 32 33  1  0
 38 39  1  0
 47 46  1  0
 46 45  1  0
 45 40  1  0
 40 39  1  0
 15 16  2  0
 40 41  1  0
 23 25  2  0
 41 43  1  0
 15 14  1  0
 43 44  1  0
 33 34  2  0
 41 42  2  0
 14 12  1  0
 47 48  1  0
 27 28  1  0
 21 22  1  0
 12 10  1  0
 19 20  1  0
 34 35  1  0
 17 18  1  0
 10 11  1  0
 12 13  1  0
 21 68  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 19 66  1  0
 17 64  1  0
 14 62  1  0
 14 63  1  0
 12 60  1  0
 10 59  1  0
  5 56  1  0
  4 55  1  0
  3 54  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  8 57  1  0
  8 58  1  0
 38 83  1  0
 47 94  1  0
 46 92  1  0
 46 93  1  0
 45 90  1  0
 45 91  1  0
 40 86  1  0
 39 84  1  0
 39 85  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
 48 95  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 20 67  1  0
 18 65  1  0
 13 61  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.706  -6.536   3.021  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.844  -7.207   1.963  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.463  -6.243   0.876  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.822  -6.389  -0.410  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.440  -5.432  -1.520  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.770  -6.234  -2.514  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.752  -5.651  -3.177  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.183  -6.534  -4.022  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.395  -4.488  -3.065  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.671  -4.678  -2.100  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -4.821  -5.832  -2.882  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -3.307  -3.556  -3.107  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.298  -2.680  -2.573  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.489  -2.682  -3.545  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.027  -1.864  -2.391  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.864  -2.337  -1.616  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.497  -0.436  -2.198  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.225  -0.191  -2.790  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.532   0.543  -2.789  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.325   0.629  -4.210  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.522   1.973  -2.173  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.231   1.960  -0.808  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.148   2.640  -2.141  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -3.683   3.341  -3.672  0.00  0.00          Cl+0
HETATM   25  C   UNK     0      -3.354   2.745  -1.057  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.054   3.386  -0.984  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.331   3.438   0.148  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.033   4.079   0.213  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.782   4.184   1.285  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.472   3.633   2.655  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.061   4.883   1.114  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.999   5.081   2.055  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.235   5.782   1.778  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.178   6.001   2.707  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.439   6.719   2.440  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.155   7.142   3.338  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.696   6.822   1.114  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.893   7.546   0.759  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.343   7.055  -0.622  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.375   7.436  -1.754  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.134   6.549  -1.778  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.980   6.942  -1.675  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.495   5.249  -1.979  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.395   4.340  -2.044  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.020   8.930  -1.721  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.605   9.432  -0.340  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.633   9.066   0.730  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.168   9.572   1.980  0.00  0.00           O+0
HETATM   49  H   UNK     0      -3.181  -5.694   3.486  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.962  -7.251   3.809  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.639  -6.158   2.590  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.930  -7.593   2.428  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.383  -8.069   1.554  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.853  -5.393   1.178  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.423  -7.249  -0.701  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.739  -4.702  -1.095  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.530  -7.481  -4.069  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.598  -6.248  -4.595  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.206  -4.238  -1.252  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.891  -4.006  -4.018  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.427  -3.105  -2.764  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.309  -3.271  -3.967  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.173  -1.992  -4.335  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.390  -0.298  -1.117  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.636  -0.930  -2.519  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.543   0.137  -2.664  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.368   0.817  -4.317  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.156   2.602  -2.817  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.750   1.286  -0.093  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.269   1.629  -0.921  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.257   2.964  -0.369  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.690   2.303  -0.122  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.661   3.836  -1.892  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.728   2.987   1.051  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.294   4.519  -0.731  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.493   3.127   2.719  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.451   4.440   3.397  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.230   2.900   2.954  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.251   5.277   0.114  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.860   4.716   3.069  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.373   6.148   0.763  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.053   5.686   3.737  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.685   7.314   1.482  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.325   7.492  -0.845  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.479   5.968  -0.591  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.874   7.249  -2.715  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.794   3.338  -2.227  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.727   4.602  -2.870  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.852   4.327  -1.094  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.900   9.501  -2.045  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.225   9.154  -2.442  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.621   9.031  -0.066  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.476  10.521  -0.367  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.576   9.581   0.512  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.507   8.998   2.698  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1   52   53                                             
CONECT    3    4    2   54                                                  
CONECT    4    5    3   55                                                  
CONECT    5   10    6    4   56                                             
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7   57   58                                                  
CONECT    9    7                                                            
CONECT   10    5   12   11   59                                             
CONECT   11   10                                                            
CONECT   12   14   10   13   60                                             
CONECT   13   12   61                                                       
CONECT   14   15   12   62   63                                             
CONECT   15   17   16   14                                                  
CONECT   16   15                                                            
CONECT   17   19   15   18   64                                             
CONECT   18   17   65                                                       
CONECT   19   21   17   20   66                                             
CONECT   20   19   67                                                       
CONECT   21   23   19   22   68                                             
CONECT   22   21   69   70   71                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   26   23   72                                                  
CONECT   26   25   27   73                                                  
CONECT   27   26   28   74                                                  
CONECT   28   29   27   75                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   76   77   78                                             
CONECT   31   29   32   79                                                  
CONECT   32   31   33   80                                                  
CONECT   33   32   34   81                                                  
CONECT   34   33   35   82                                                  
CONECT   35   37   36   34                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   47   39   83                                             
CONECT   39   38   40   84   85                                             
CONECT   40   45   39   41   86                                             
CONECT   41   40   43   42                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   87   88   89                                             
CONECT   45   46   40   90   91                                             
CONECT   46   47   45   92   93                                             
CONECT   47   38   46   48   94                                             
CONECT   48   47   95                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  190    0
END

RDKit          3D

95 95  0  0  0  0  0  0  0  0999 V2000
   -3.7059   -6.5357    3.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -7.2069    1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -6.2430    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -6.3888   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -5.4319   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -6.2340   -2.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -5.6510   -3.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -6.5341   -4.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948   -4.4884   -3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -4.6779   -2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210   -5.8323   -2.8825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -3.5560   -3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -2.6796   -2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -2.6820   -3.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -1.8643   -2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8638   -2.3369   -1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -0.4360   -2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -0.1911   -2.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.5430   -2.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    0.6291   -4.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223    1.9730   -2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.9603   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    2.6395   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    3.3411   -3.6717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    2.7450   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545    3.3859   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    3.4383    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    4.0792    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    4.1844    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    3.6333    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606    4.8826    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    5.0813    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    5.7824    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    6.0010    2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385    6.7192    2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    7.1416    3.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6964    6.8224    1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8927    7.5457    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433    7.0554   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746    7.4356   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    6.5491   -1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    6.9417   -1.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    5.2487   -1.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    4.3395   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    8.9299   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    9.4321   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325    9.0660    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    9.5718    1.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -5.6945    3.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -7.2508    3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -6.1584    2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -7.5925    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -8.0695    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535   -5.3932    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -7.2493   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -4.7015   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -7.4807   -4.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -6.2484   -4.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -4.2383   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -4.0056   -4.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -3.1049   -2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3089   -3.2708   -3.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733   -1.9916   -4.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.2978   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.9301   -2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    0.1372   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    0.8173   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    2.6018   -2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7495    1.2859   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694    1.6285   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    2.9640   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    2.3025   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    3.8363   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    2.9871    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    4.5185   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    3.1265    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.4397    3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    2.9004    2.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    5.2765    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    4.7163    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    6.1480    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    5.6865    3.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846    7.3135    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    7.4919   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9677   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735    7.2492   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    3.3381   -2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    4.6018   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.3273   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002    9.5013   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    9.1539   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    9.0312   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   10.5212   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760    9.5809    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066    8.9984    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 23  1  0
 10  5  1  0
 35 37  1  0
  5  6  1  0
 28 29  2  0
  5  4  1  0
 35 36  2  0
  4  3  2  0
 25 26  1  0
  3  2  1  0
 29 30  1  0
  2  1  1  0
 29 31  1  0
  6  7  1  0
 23 24  1  0
  7  9  2  0
  7  8  1  0
 21 19  1  0
 37 38  1  0
 38 47  1  0
 31 32  2  0
 19 17  1  0
 26 27  2  0
 17 15  1  0
 32 33  1  0
 38 39  1  0
 47 46  1  0
 46 45  1  0
 45 40  1  0
 40 39  1  0
 15 16  2  0
 40 41  1  0
 23 25  2  0
 41 43  1  0
 15 14  1  0
 43 44  1  0
 33 34  2  0
 41 42  2  0
 14 12  1  0
 47 48  1  0
 27 28  1  0
 21 22  1  0
 12 10  1  0
 19 20  1  0
 34 35  1  0
 17 18  1  0
 10 11  1  0
 12 13  1  0
 21 68  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 19 66  1  0
 17 64  1  0
 14 62  1  0
 14 63  1  0
 12 60  1  0
 10 59  1  0
  5 56  1  0
  4 55  1  0
  3 54  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  8 57  1  0
  8 58  1  0
 38 83  1  0
 47 94  1  0
 46 92  1  0
 46 93  1  0
 45 90  1  0
 45 91  1  0
 40 86  1  0
 39 84  1  0
 39 85  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
 48 95  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 20 67  1  0
 18 65  1  0
 13 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₇Cl₂NO₁₁

Average Mass

716.6500 Da

Monoisotopic Mass

715.25262 Da

IUPAC Name

methyl (1S,3S,4R)-3-{[(2E,4E,6E,8E,10Z,12R,13R,14S,17R,18R,19R,20E)-19-(carbamoyloxy)-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)C([H])([H])[C@@]([H])(O[H])[C@@]([H])(Cl)[C@]([H])(OC(=O)N([H])[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(\Cl)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])O[H])/C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H47Cl2NO11/c1-5-6-14-27(48-34(37)45)30(36)25(39)19-26(40)32(43)31(42)21(3)23(35)13-9-7-11-20(2)12-8-10-15-29(41)47-28-18-22(33(44)46-4)16-17-24(28)38/h6-15,21-22,24-25,27-28,30-32,38-39,42-43H,5,16-19H2,1-4H3,(H2,37,45)/b9-7+,12-8+,14-6+,15-10+,20-11+,23-13-/t21-,22-,24+,25+,27+,28-,30+,31+,32+/m0/s1

InChI Key

LJZDJQVVDSLFSW-GJUJAKFPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Frateuria	JEOL database	Watanabe, T., et al, J. Antibiotics 45, 470 (1992)

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	3.88	ALOGPS
logP	3.87	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	202.91 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	186.1 m³·mol⁻¹	ChemAxon
Polarizability	74.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Watanabe, T., et al. (1992). Watanabe, T., et al, J. Antibiotics 45, 470 (1992). J. Antibiotics.

Showing NP-Card for Enacyloxin IIa methyl ester (NP0024673)

MOL for NP0024673 (Enacyloxin IIa methyl ester)

3D MOL for NP0024673 (Enacyloxin IIa methyl ester)

3D SDF for NP0024673 (Enacyloxin IIa methyl ester)

3D-SDF for NP0024673 (Enacyloxin IIa methyl ester)

PDB for NP0024673 (Enacyloxin IIa methyl ester)

3D PDB for NP0024673 (Enacyloxin IIa methyl ester)

SMILES for NP0024673 (Enacyloxin IIa methyl ester)

INCHI for NP0024673 (Enacyloxin IIa methyl ester)

Structure for NP0024673 (Enacyloxin IIa methyl ester)

3D Structure for NP0024673 (Enacyloxin IIa methyl ester)