NP-MRD: Showing NP-Card for Salinisporamycin (NP0008656)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 06:11:51 UTC

Updated at

2021-07-15 17:01:02 UTC

NP-MRD ID

NP0008656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salinisporamycin

Provided By

NPAtlas

Description

Salinisporamycin is found in Salinispora arenicola. Salinisporamycin was first documented in 2009 (PMID: 19662086). Based on a literature review very few articles have been published on Salinisporamycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119573D          

 86 89  0  0  0  0            999 V2000
    4.5416   -3.9690   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -2.7667   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -2.8871   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.8467   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -2.2001   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.1796   -0.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7483   -1.6293    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.2322   -1.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8130   -0.9175   -2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.2371   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3569   -0.5314   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4773   -0.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4418   -1.7623   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    0.4470   -1.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6242    1.8649   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    0.2243   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3261    1.1163   -0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1845    1.6439    0.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0022    2.7208   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1704    0.6283    0.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5543    0.3564    2.0974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2104    1.0179    1.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5470    2.1943    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    0.1768    1.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3422   -1.2304    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -1.4480   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -0.4481    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.3828   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211   -0.2301    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    0.9492    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    2.1641    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    3.2859    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916    2.0056    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873    3.1088    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579    2.9709    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    4.0590    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9220    1.7400    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104    1.6067    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221    0.6581    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -0.6011    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    0.7577    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948   -0.3963    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   -1.5013    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -4.8472   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -4.1212    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -3.7436   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -3.9174   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.8041    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -3.2054   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -0.1862    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.7964    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -2.3138    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -2.2722    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -2.2177   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -0.4827   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    0.7761   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -0.6710   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.4744   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    0.3443   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.2649    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -1.7334   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.2419   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.9569   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    2.1519   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    2.5978   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648   -0.7997   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8897    2.2676   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    3.2065   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4117    3.4579    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2699   -0.2512    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1763    1.0985    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0993    0.8477    2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4995   -0.7160    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071    1.3121    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.5316    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -1.0974    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -1.8059    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1314   -1.8098    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -2.3108   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.1594    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    4.0771    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670    4.9834    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283    1.3318    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8463    2.6124    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7566    0.8680   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6401   -0.8027    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  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
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 24 16  1  0  0  0  0
 42 29  1  0  0  0  0
 23 18  1  0  0  0  0
 41 33  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  1  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  1  0  0  0
 13 61  1  0  0  0  0
 14 62  1  6  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 66  1  6  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 74  1  1  0  0  0
 24 75  1  6  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 28 79  1  0  0  0  0
 30 80  1  0  0  0  0
 34 81  1  0  0  0  0
 36 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 40 86  1  0  0  0  0
M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    4.5416   -3.9690   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -2.7667   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -2.8871   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.8467   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -2.2001   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.1796   -0.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7483   -1.6293    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.2322   -1.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8130   -0.9175   -2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.2371   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3569   -0.5314   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4773   -0.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4418   -1.7623   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    0.4470   -1.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6242    1.8649   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    0.2243   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3261    1.1163   -0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1845    1.6439    0.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0022    2.7208   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1704    0.6283    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543    0.3564    2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104    1.0179    1.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5470    2.1943    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    0.1768    1.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3422   -1.2304    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -1.4480   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -0.4481    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.3828   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211   -0.2301    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    0.9492    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    2.1641    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    3.2859    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916    2.0056    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873    3.1088    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579    2.9709    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    4.0590    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9220    1.7400    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104    1.6067    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221    0.6581    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -0.6011    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    0.7577    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948   -0.3963    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   -1.5013    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -4.8472   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -4.1212    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -3.7436   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -3.9174   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.8041    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -3.2054   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -0.1862    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.7964    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -2.3138    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -2.2722    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -2.2177   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -0.4827   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    0.7761   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -0.6710   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.4744   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    0.3443   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.2649    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -1.7334   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.2419   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.9569   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    2.1519   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    2.5978   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648   -0.7997   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8897    2.2676   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    3.2065   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4117    3.4579    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2699   -0.2512    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1763    1.0985    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0993    0.8477    2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4995   -0.7160    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071    1.3121    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.5316    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -1.0974    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -1.8059    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1314   -1.8098    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -2.3108   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.1594    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    4.0771    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670    4.9834    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283    1.3318    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8463    2.6124    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7566    0.8680   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6401   -0.8027    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 24 16  1  0
 42 29  1  0
 23 18  1  0
 41 33  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  6 50  1  1
  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  1
 13 61  1  0
 14 62  1  6
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  6
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  1
 24 75  1  6
 25 76  1  0
 25 77  1  0
 25 78  1  0
 28 79  1  0
 30 80  1  0
 34 81  1  0
 36 82  1  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  0
M  END


  Mrv1652307012119573D          

 86 89  0  0  0  0            999 V2000
    4.5416   -3.9690   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -2.7667   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -2.8871   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.8467   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -2.2001   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.1796   -0.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7483   -1.6293    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.2322   -1.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8130   -0.9175   -2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.2371   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3569   -0.5314   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4773   -0.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4418   -1.7623   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    0.4470   -1.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6242    1.8649   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    0.2243   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3261    1.1163   -0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1845    1.6439    0.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0022    2.7208   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1704    0.6283    0.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5543    0.3564    2.0974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2104    1.0179    1.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5470    2.1943    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    0.1768    1.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3422   -1.2304    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -1.4480   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -0.4481    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.3828   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211   -0.2301    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    0.9492    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    2.1641    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    3.2859    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916    2.0056    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873    3.1088    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579    2.9709    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    4.0590    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9220    1.7400    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104    1.6067    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221    0.6581    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -0.6011    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    0.7577    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948   -0.3963    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   -1.5013    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -4.8472   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -4.1212    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -3.7436   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -3.9174   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.8041    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -3.2054   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -0.1862    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.7964    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -2.3138    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -2.2722    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -2.2177   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -0.4827   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    0.7761   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -0.6710   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.4744   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    0.3443   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.2649    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -1.7334   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.2419   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.9569   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    2.1519   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    2.5978   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648   -0.7997   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8897    2.2676   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    3.2065   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4117    3.4579    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2699   -0.2512    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1763    1.0985    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0993    0.8477    2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4995   -0.7160    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071    1.3121    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.5316    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -1.0974    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -1.8059    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1314   -1.8098    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -2.3108   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.1594    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    4.0771    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670    4.9834    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283    1.3318    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8463    2.6124    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7566    0.8680   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6401   -0.8027    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  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
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 24 16  1  0  0  0  0
 42 29  1  0  0  0  0
 23 18  1  0  0  0  0
 41 33  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  1  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  1  0  0  0
 13 61  1  0  0  0  0
 14 62  1  6  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 66  1  6  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 74  1  1  0  0  0
 24 75  1  6  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 28 79  1  0  0  0  0
 30 80  1  0  0  0  0
 34 81  1  0  0  0  0
 36 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 40 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C2C(=O)C(N([H])C(=O)C(=C(\[H])/C(/[H])=C(\[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[C@@]4(O[C@@]([H])(C([H])([H])C4([H])[H])[C@@]3([H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])=C([H])C(=O)C2=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H43NO9/c1-15(27(37)19(5)28(38)20(6)31-18(4)25-11-12-33(7,42-25)43-31)9-8-10-16(2)32(41)34-22-14-24(36)21-13-23(35)17(3)29(39)26(21)30(22)40/h8-10,13-15,18-20,25,27-28,31,35,37-39H,11-12H2,1-7H3,(H,34,41)/b9-8+,16-10-/t15-,18+,19+,20-,25-,27-,28-,31+,33-/m0/s1

> <INCHI_KEY>
RRHNEUNNHGSOGZ-BLQRUWSHSA-N

> <FORMULA>
C33H43NO9

> <MOLECULAR_WEIGHT>
597.705

> <EXACT_MASS>
597.293781969

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.52456203500248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6S,7S,8R,9S,10S)-N-(6,8-dihydroxy-7-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-10-[(1S,3S,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.804550746000001

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.275163879087154

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.769497317585702

> <JCHEM_PKA_STRONGEST_BASIC>
-2.985571406893417

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
164.6004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6S,7S,8R,9S,10S)-N-(6,8-dihydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-10-[(1S,3S,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
    4.5416   -3.9690   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -2.7667   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -2.8871   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.8467   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -2.2001   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.1796   -0.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7483   -1.6293    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.2322   -1.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8130   -0.9175   -2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.2371   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3569   -0.5314   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4773   -0.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4418   -1.7623   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    0.4470   -1.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6242    1.8649   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    0.2243   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3261    1.1163   -0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1845    1.6439    0.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0022    2.7208   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1704    0.6283    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543    0.3564    2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104    1.0179    1.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5470    2.1943    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    0.1768    1.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3422   -1.2304    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -1.4480   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -0.4481    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.3828   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211   -0.2301    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    0.9492    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    2.1641    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    3.2859    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916    2.0056    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873    3.1088    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579    2.9709    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    4.0590    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9220    1.7400    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104    1.6067    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221    0.6581    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -0.6011    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    0.7577    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948   -0.3963    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   -1.5013    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -4.8472   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -4.1212    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -3.7436   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -3.9174   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.8041    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -3.2054   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -0.1862    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.7964    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -2.3138    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -2.2722    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -2.2177   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -0.4827   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    0.7761   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -0.6710   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.4744   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    0.3443   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.2649    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -1.7334   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.2419   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.9569   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    2.1519   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    2.5978   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648   -0.7997   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8897    2.2676   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    3.2065   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4117    3.4579    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2699   -0.2512    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1763    1.0985    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0993    0.8477    2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4995   -0.7160    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071    1.3121    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.5316    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -1.0974    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -1.8059    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1314   -1.8098    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -2.3108   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.1594    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    4.0771    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670    4.9834    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283    1.3318    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8463    2.6124    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7566    0.8680   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6401   -0.8027    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 24 16  1  0
 42 29  1  0
 23 18  1  0
 41 33  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  6 50  1  1
  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  1
 13 61  1  0
 14 62  1  6
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  6
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  1
 24 75  1  6
 25 76  1  0
 25 77  1  0
 25 78  1  0
 28 79  1  0
 30 80  1  0
 34 81  1  0
 36 82  1  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  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       4.542  -3.969  -0.492  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.629  -2.767  -0.299  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.345  -2.887  -0.345  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.380  -1.847  -0.182  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.097  -2.200  -0.270  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.020  -1.180  -0.113  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.748  -1.629   1.119  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.751  -1.232  -1.402  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.813  -0.918  -2.449  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.856  -0.237  -1.627  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.357  -0.531  -3.052  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.992  -0.477  -0.650  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.442  -1.762  -0.887  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.131   0.447  -1.052  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.624   1.865  -0.972  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.389   0.224  -0.265  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.326   1.116  -0.729  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.184   1.644   0.173  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.002   2.721  -0.503  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.170   0.628   0.754  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.554   0.356   2.097  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.210   1.018   1.981  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.547   2.194   1.301  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.215   0.177   1.206  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.342  -1.230   1.786  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.253  -1.448  -0.058  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.567  -0.448   0.103  0.00  0.00           O+0
HETATM   28  N   UNK     0       5.662  -1.383  -0.021  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.421  -0.230   0.193  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.918   0.949   0.392  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.749   2.164   0.617  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.235   3.286   0.806  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.192   2.006   0.612  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.987   3.109   0.817  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.358   2.971   0.813  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.202   4.059   1.016  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.922   1.740   0.606  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.410   1.607   0.605  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.122   0.658   0.405  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.657  -0.601   0.193  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.731   0.758   0.402  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.895  -0.396   0.187  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.447  -1.501   0.002  0.00  0.00           O+0
HETATM   44  H   UNK     0       3.905  -4.847  -0.716  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.174  -4.121   0.382  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.116  -3.744  -1.428  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.976  -3.917  -0.533  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.530  -0.804   0.005  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.214  -3.205  -0.453  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.586  -0.186   0.110  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.960  -0.796   1.835  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.588  -2.314   0.951  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.029  -2.272   1.745  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.134  -2.218  -1.673  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.019  -0.483  -2.051  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.465   0.776  -1.608  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.411  -0.671  -3.654  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.894  -1.474  -3.116  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.848   0.344  -3.510  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.628  -0.265   0.348  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.163  -1.733  -1.556  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.325   0.242  -2.123  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.853   1.957  -0.156  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.076   2.152  -1.914  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.405   2.598  -0.721  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.765  -0.800  -0.571  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.890   2.268  -1.033  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.421   3.207  -1.336  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.412   3.458   0.188  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.270  -0.251   0.122  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.176   1.099   0.895  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.099   0.848   2.939  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.499  -0.716   2.350  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.807   1.312   2.970  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.198   0.532   1.544  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.489  -1.097   2.884  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.402  -1.806   1.685  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.131  -1.810   1.300  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.173  -2.311  -0.172  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.867   1.159   0.412  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.534   4.077   0.980  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.867   4.983   1.173  0.00  0.00           H+0
HETATM   83  H   UNK     0      12.728   1.332   1.633  0.00  0.00           H+0
HETATM   84  H   UNK     0      12.846   2.612   0.407  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.757   0.868  -0.160  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.640  -0.803   0.173  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   26                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   48                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8   50                                             
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   14   60                                             
CONECT   13   12   61                                                       
CONECT   14   12   15   16   62                                             
CONECT   15   14   63   64   65                                             
CONECT   16   14   17   24   66                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20   23                                             
CONECT   19   18   67   68   69                                             
CONECT   20   18   21   70   71                                             
CONECT   21   20   22   72   73                                             
CONECT   22   21   23   24   74                                             
CONECT   23   22   18                                                       
CONECT   24   22   25   16   75                                             
CONECT   25   24   76   77   78                                             
CONECT   26    2   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   79                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   31   80                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35   81                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   82                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37   83   84   85                                             
CONECT   39   37   40   41                                                  
CONECT   40   39   86                                                       
CONECT   41   39   42   33                                                  
CONECT   42   41   43   29                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
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   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   28                                                            
CONECT   80   30                                                            
CONECT   81   34                                                            
CONECT   82   36                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   40                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
    4.5416   -3.9690   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -2.7667   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -2.8871   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.8467   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972   -2.2001   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.1796   -0.1130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7483   -1.6293    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -1.2322   -1.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8130   -0.9175   -2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.2371   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3569   -0.5314   -3.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4773   -0.6499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4418   -1.7623   -0.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    0.4470   -1.0517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6242    1.8649   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889    0.2243   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3261    1.1163   -0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1845    1.6439    0.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0022    2.7208   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1704    0.6283    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5543    0.3564    2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2104    1.0179    1.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5470    2.1943    1.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2151    0.1768    1.2058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3422   -1.2304    1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -1.4480   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -0.4481    0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -1.3828   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211   -0.2301    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    0.9492    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    2.1641    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    3.2859    0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916    2.0056    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9873    3.1088    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3579    2.9709    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    4.0590    1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9220    1.7400    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4104    1.6067    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221    0.6581    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -0.6011    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    0.7577    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948   -0.3963    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   -1.5013    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -4.8472   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -4.1212    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -3.7436   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -3.9174   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.8041    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -3.2054   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -0.1862    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.7964    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -2.3138    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -2.2722    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -2.2177   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -0.4827   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    0.7761   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -0.6710   -3.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.4744   -3.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    0.3443   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -0.2649    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -1.7334   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    0.2419   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.9569   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    2.1519   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    2.5978   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7648   -0.7997   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8897    2.2676   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4205    3.2065   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4117    3.4579    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2699   -0.2512    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1763    1.0985    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0993    0.8477    2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4995   -0.7160    2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071    1.3121    2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.5316    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -1.0974    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -1.8059    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1314   -1.8098    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -2.3108   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.1594    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    4.0771    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670    4.9834    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283    1.3318    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8463    2.6124    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7566    0.8680   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6401   -0.8027    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  2 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  2  0
 24 16  1  0
 42 29  1  0
 23 18  1  0
 41 33  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  6 50  1  1
  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  1
 13 61  1  0
 14 62  1  6
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  6
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  1
 24 75  1  6
 25 76  1  0
 25 77  1  0
 25 78  1  0
 28 79  1  0
 30 80  1  0
 34 81  1  0
 36 82  1  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2Z,6S,7S,8R,9S,10S)-N-(6,8-Dihydroxy-7-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-10-[(1S,3S,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienimidate	Generator

Chemical Formula

C₃₃H₄₃NO₉

Average Mass

597.7050 Da

Monoisotopic Mass

597.29378 Da

IUPAC Name

(2Z,4E,6S,7S,8R,9S,10S)-N-(6,8-dihydroxy-7-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-10-[(1S,3S,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide

Traditional Name

(2Z,4E,6S,7S,8R,9S,10S)-N-(6,8-dihydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-10-[(1S,3S,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide

CAS Registry Number

Not Available

SMILES

C[C@@H](\C=C\C=C(\C)C(=O)NC1=CC(=O)C2=CC(O)=C(C)C(O)=C2C1=O)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C

InChI Identifier

InChI=1S/C33H43NO9/c1-15(27(37)19(5)28(38)20(6)31-18(4)25-11-12-33(7,42-25)43-31)9-8-10-16(2)32(41)34-22-14-24(36)21-13-23(35)17(3)29(39)26(21)30(22)40/h8-10,13-15,18-20,25,27-28,31,35,37-39H,11-12H2,1-7H3,(H,34,41)/b9-8+,16-10-/t15-,18+,19+,20-,25-,27-,28-,31+,33-/m0/s1

InChI Key

RRHNEUNNHGSOGZ-BLQRUWSHSA-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
Salinispora arenicola	NPAtlas	19662086

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	3.69	ALOGPS
logP	3.8	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.62 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.6 m³·mol⁻¹	ChemAxon
Polarizability	66.52 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA004239

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matsuda S, Adachi K, Matsuo Y, Nukina M, Shizuri Y: Salinisporamycin, a novel metabolite from Salinispora arenicola. [corrected]. J Antibiot (Tokyo). 2009 Sep;62(9):519-26. doi: 10.1038/ja.2009.75. Epub 2009 Aug 7. [PubMed:19662086 ]

Showing NP-Card for Salinisporamycin (NP0008656)

MOL for NP0008656 (Salinisporamycin)

3D MOL for NP0008656 (Salinisporamycin)

3D SDF for NP0008656 (Salinisporamycin)

3D-SDF for NP0008656 (Salinisporamycin)

PDB for NP0008656 (Salinisporamycin)

3D PDB for NP0008656 (Salinisporamycin)

SMILES for NP0008656 (Salinisporamycin)

INCHI for NP0008656 (Salinisporamycin)

Structure for NP0008656 (Salinisporamycin)

3D Structure for NP0008656 (Salinisporamycin)