NP-MRD: Showing NP-Card for Nocardioazine B (NP0009970)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:38:49 UTC

Updated at

2021-07-15 17:04:46 UTC

NP-MRD ID

NP0009970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocardioazine B

Provided By

NPAtlas

Description

Nocardioazine B belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Nocardioazine B is found in Nocardiopsis sp. CMB-M0232. Based on a literature review very few articles have been published on Nocardioazine B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106543D          

 67 73  0  0  0  0            999 V2000
   -5.4732    1.7984    3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.9526    2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.9602    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.1765    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.6931    1.4617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3032   -0.3783    0.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7972    1.0266    0.1847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6544    0.9607   -0.7973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5017    1.8000   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    2.8171    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    1.4531   -0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.4321   -1.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3988    0.0382   -1.8482 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1194    1.0370   -1.0098 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0953    1.8808   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    0.3206    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -0.6262    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -1.1829    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949   -0.7443    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.2111    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.7713    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.7468    1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.9395   -0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0568   -0.6831   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -1.8532   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.4271   -0.7604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.2640   -0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5296   -2.3318   -0.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -3.6506   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -1.8601   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -2.3523   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.7146   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.5673   -2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.0738   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -0.6924   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346    2.7003    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    1.2149    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    2.1131    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    1.4903    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.0764    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    1.5584    4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.1868    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -1.7525    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -0.5716    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.3879    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    1.6840   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.1436   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.8398   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    0.1724   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.0091   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    1.3396   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    2.2543   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    2.7900   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -0.9795   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -1.9402    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -1.1862    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.5609    3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    2.2496    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    2.9977   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.6302    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -4.4062   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -3.8243   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -3.9068   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -3.2651   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -2.1194   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -0.0767   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.8330   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27  6  1  0  0  0  0
 35 30  1  0  0  0  0
 35  6  1  0  0  0  0
 26  8  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 21 16  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  6  0  0  0
 12 48  1  6  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  6  0  0  0
 27 60  1  1  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END

     RDKit          3D

 67 73  0  0  0  0  0  0  0  0999 V2000
   -5.4732    1.7984    3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.9526    2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.9602    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.1765    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.6931    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.3783    0.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7972    1.0266    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    0.9607   -0.7973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5017    1.8000   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    2.8171    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    1.4531   -0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.4321   -1.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3988    0.0382   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    1.0370   -1.0098 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0953    1.8808   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    0.3206    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -0.6262    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -1.1829    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949   -0.7443    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.2111    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.7713    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.7468    1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.9395   -0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0568   -0.6831   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -1.8532   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.4271   -0.7604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.2640   -0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5296   -2.3318   -0.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -3.6506   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -1.8601   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -2.3523   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.7146   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.5673   -2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.0738   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -0.6924   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346    2.7003    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    1.2149    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    2.1131    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    1.4903    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.0764    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    1.5584    4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.1868    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -1.7525    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -0.5716    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.3879    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    1.6840   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.1436   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.8398   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    0.1724   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.0091   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    1.3396   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    2.2543   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    2.7900   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -0.9795   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -1.9402    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -1.1862    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.5609    3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    2.2496    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    2.9977   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.6302    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -4.4062   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -3.8243   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -3.9068   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -3.2651   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -2.1194   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -0.0767   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.8330   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 27  6  1  0
 35 30  1  0
 35  6  1  0
 26  8  1  0
 23 11  1  0
 23 14  1  0
 21 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
 12 48  1  6
 13 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  6
 27 60  1  1
 29 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
M  END


  Mrv1652306242106543D          

 67 73  0  0  0  0            999 V2000
   -5.4732    1.7984    3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.9526    2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.9602    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.1765    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.6931    1.4617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3032   -0.3783    0.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7972    1.0266    0.1847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6544    0.9607   -0.7973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5017    1.8000   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    2.8171    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    1.4531   -0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.4321   -1.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3988    0.0382   -1.8482 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1194    1.0370   -1.0098 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0953    1.8808   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    0.3206    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -0.6262    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -1.1829    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949   -0.7443    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.2111    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.7713    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.7468    1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.9395   -0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0568   -0.6831   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -1.8532   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.4271   -0.7604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.2640   -0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5296   -2.3318   -0.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -3.6506   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -1.8601   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -2.3523   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.7146   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.5673   -2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.0738   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -0.6924   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346    2.7003    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    1.2149    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    2.1131    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    1.4903    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.0764    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    1.5584    4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.1868    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -1.7525    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -0.5716    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.3879    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    1.6840   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.1436   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.8398   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    0.1724   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.0091   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    1.3396   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    2.2543   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    2.7900   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -0.9795   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -1.9402    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -1.1862    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.5609    3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    2.2496    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    2.9977   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.6302    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -4.4062   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -3.8243   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -3.9068   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -3.2651   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -2.1194   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -0.0767   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.8330   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27  6  1  0  0  0  0
 35 30  1  0  0  0  0
 35  6  1  0  0  0  0
 26  8  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 21 16  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  6  0  0  0
 12 48  1  6  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  6  0  0  0
 27 60  1  1  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2[C@@]2(C([H])([H])[H])C([H])([H])[C@]3([H])N(C(=O)[C@@]4([H])N(C3=O)[C@]3([H])N(C5=C([H])C([H])=C([H])C([H])=C5[C@]3(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N4O2/c1-17(2)13-14-29-16-23-24(34)32-22(15-28(3)18-9-5-7-11-20(18)30-26(28)32)25(35)33(23)27(29)31(4)21-12-8-6-10-19(21)29/h5-13,22-23,26-27,30H,14-16H2,1-4H3/t22-,23-,26+,27-,28+,29-/m0/s1

> <INCHI_KEY>
ATLREEVABDWJKO-LDAVFQOHSA-N

> <FORMULA>
C29H32N4O2

> <MOLECULAR_WEIGHT>
468.601

> <EXACT_MASS>
468.252526286

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.396358627512804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,12S,14S,17R,25R)-5,25-dimethyl-12-(3-methylbut-2-en-1-yl)-3,5,16,18-tetraazaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.3305223086666675

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.883046199322447

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.260633386479647

> <JCHEM_PKA_STRONGEST_BASIC>
1.9015451768082938

> <JCHEM_POLAR_SURFACE_AREA>
55.89000000000001

> <JCHEM_REFRACTIVITY>
137.26359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,12S,14S,17R,25R)-5,25-dimethyl-12-(3-methylbut-2-en-1-yl)-3,5,16,18-tetraazaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 73  0  0  0  0  0  0  0  0999 V2000
   -5.4732    1.7984    3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.9526    2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.9602    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.1765    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.6931    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.3783    0.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7972    1.0266    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    0.9607   -0.7973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5017    1.8000   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    2.8171    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    1.4531   -0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.4321   -1.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3988    0.0382   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    1.0370   -1.0098 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0953    1.8808   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    0.3206    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -0.6262    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -1.1829    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949   -0.7443    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.2111    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.7713    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.7468    1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.9395   -0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0568   -0.6831   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -1.8532   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.4271   -0.7604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.2640   -0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5296   -2.3318   -0.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -3.6506   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -1.8601   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -2.3523   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.7146   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.5673   -2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.0738   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -0.6924   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346    2.7003    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    1.2149    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    2.1131    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    1.4903    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.0764    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    1.5584    4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.1868    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -1.7525    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -0.5716    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.3879    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    1.6840   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.1436   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.8398   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    0.1724   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.0091   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    1.3396   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    2.2543   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    2.7900   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -0.9795   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -1.9402    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -1.1862    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.5609    3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    2.2496    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    2.9977   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.6302    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -4.4062   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -3.8243   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -3.9068   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -3.2651   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -2.1194   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -0.0767   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.8330   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 27  6  1  0
 35 30  1  0
 35  6  1  0
 26  8  1  0
 23 11  1  0
 23 14  1  0
 21 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
 12 48  1  6
 13 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  6
 27 60  1  1
 29 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.473   1.798   3.013  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.245   0.953   2.827  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.148   0.960   3.827  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.128   0.177   1.758  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.982  -0.693   1.462  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.303  -0.378   0.161  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.797   1.027   0.185  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.654   0.961  -0.797  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.502   1.800  -0.386  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.294   2.817   0.325  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.820   1.453  -0.792  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.952   0.432  -1.813  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.399   0.038  -1.848  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.119   1.037  -1.010  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.095   1.881  -1.790  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.839   0.321   0.070  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.821  -0.626   0.001  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.374  -1.183   1.134  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.895  -0.744   2.350  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.904   0.211   2.419  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.348   0.771   1.261  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.342   1.747   1.043  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.109   1.940  -0.368  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.057  -0.683  -1.429  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.405  -1.853  -1.707  0.00  0.00           O+0
HETATM   26  N   UNK     0      -0.167  -0.427  -0.760  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.075  -1.264  -0.022  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.530  -2.332  -0.902  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.966  -3.651  -1.023  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.649  -1.860  -1.647  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.258  -2.352  -2.782  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.334  -1.715  -3.338  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.805  -0.567  -2.747  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.190  -0.074  -1.604  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.111  -0.692  -1.026  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.435   2.700   2.369  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.364   1.215   2.697  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.571   2.113   4.063  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.281   1.490   3.414  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.881  -0.076   4.151  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.450   1.558   4.730  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.959   0.187   1.048  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.319  -1.753   1.513  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.239  -0.572   2.290  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.499   1.388   1.166  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.577   1.684  -0.244  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.963   1.144  -1.834  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.592   0.840  -2.779  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.745   0.172  -2.915  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.581  -1.009  -1.580  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.059   1.340  -1.911  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.696   2.254  -2.737  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.323   2.790  -1.168  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.206  -0.980  -0.964  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.160  -1.940   1.063  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.334  -1.186   3.252  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.523   0.561   3.370  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.846   2.250   1.794  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.244   2.998  -0.690  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.682  -1.630   0.934  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.804  -4.406  -0.966  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.496  -3.824  -2.016  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.287  -3.907  -0.193  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.888  -3.265  -3.258  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.804  -2.119  -4.239  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.653  -0.077  -3.198  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.616   0.833  -1.204  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    2    5   42                                                  
CONECT    5    4    6   43   44                                             
CONECT    6    5    7   27   35                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   26   47                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13   24   48                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   15   16   23                                             
CONECT   15   14   51   52   53                                             
CONECT   16   14   17   21                                                  
CONECT   17   16   18   54                                                  
CONECT   18   17   19   55                                                  
CONECT   19   18   20   56                                                  
CONECT   20   19   21   57                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   23   58                                                  
CONECT   23   22   11   14   59                                             
CONECT   24   12   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27    8                                                  
CONECT   27   26   28    6   60                                             
CONECT   28   27   29   30                                                  
CONECT   29   28   61   62   63                                             
CONECT   30   28   31   35                                                  
CONECT   31   30   32   64                                                  
CONECT   32   31   33   65                                                  
CONECT   33   32   34   66                                                  
CONECT   34   33   35   67                                                  
CONECT   35   34   30    6                                                  
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   27                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

RDKit          3D

67 73  0  0  0  0  0  0  0  0999 V2000
   -5.4732    1.7984    3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2445    0.9526    2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    0.9602    3.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.1765    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.6931    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -0.3783    0.1605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7972    1.0266    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    0.9607   -0.7973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5017    1.8000   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    2.8171    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    1.4531   -0.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    0.4321   -1.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3988    0.0382   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    1.0370   -1.0098 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0953    1.8808   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    0.3206    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -0.6262    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -1.1829    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949   -0.7443    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.2111    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.7713    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422    1.7468    1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    1.9395   -0.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0568   -0.6831   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -1.8532   -1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.4271   -0.7604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -1.2640   -0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5296   -2.3318   -0.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -3.6506   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -1.8601   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -2.3523   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.7146   -3.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.5673   -2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.0738   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -0.6924   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346    2.7003    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    1.2149    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5711    2.1131    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    1.4903    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -0.0764    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    1.5584    4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    0.1868    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188   -1.7525    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -0.5716    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.3879    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    1.6840   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.1436   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.8398   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    0.1724   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.0091   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0586    1.3396   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    2.2543   -2.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    2.7900   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064   -0.9795   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596   -1.9402    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -1.1862    3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.5609    3.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    2.2496    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    2.9977   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.6302    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -4.4062   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958   -3.8243   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -3.9068   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -3.2651   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -2.1194   -4.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -0.0767   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.8330   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 27  6  1  0
 35 30  1  0
 35  6  1  0
 26  8  1  0
 23 11  1  0
 23 14  1  0
 21 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
 12 48  1  6
 13 49  1  0
 13 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  6
 27 60  1  1
 29 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂N₄O₂

Average Mass

468.6010 Da

Monoisotopic Mass

468.25253 Da

IUPAC Name

(1S,4S,12S,14S,17R,25R)-5,25-dimethyl-12-(3-methylbut-2-en-1-yl)-3,5,16,18-tetraazaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

Traditional Name

(1S,4S,12S,14S,17R,25R)-5,25-dimethyl-12-(3-methylbut-2-en-1-yl)-3,5,16,18-tetraazaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

CAS Registry Number

Not Available

SMILES

CN1[C@H]2N3[C@@H](C[C@@]2(CC=C(C)C)C2=CC=CC=C12)C(=O)N1[C@@H](C[C@@]2(C)[C@@H]1NC1=CC=CC=C21)C3=O

InChI Identifier

InChI=1S/C29H32N4O2/c1-17(2)13-14-29-16-23-24(34)32-22(15-28(3)18-9-5-7-11-20(18)30-26(28)32)25(35)33(23)27(29)31(4)21-12-8-6-10-19(21)29/h5-13,22-23,26-27,30H,14-16H2,1-4H3/t22-,23-,26+,27-,28+,29-/m0/s1

InChI Key

ATLREEVABDWJKO-LDAVFQOHSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Nocardiopsis sp. CMB-M0232	NPAtlas	21513295

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
Dialkylarylamine
N-alkylpiperazine
1,4-diazinane
Benzenoid
Piperazine
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.73	ALOGPS
logP	4.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	15.26	ChemAxon
pKa (Strongest Basic)	1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.26 m³·mol⁻¹	ChemAxon
Polarizability	52.4 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019282

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25991463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53307014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nocardioazine B (NP0009970)

MOL for NP0009970 (Nocardioazine B)

3D MOL for NP0009970 (Nocardioazine B)

3D SDF for NP0009970 (Nocardioazine B)

3D-SDF for NP0009970 (Nocardioazine B)

PDB for NP0009970 (Nocardioazine B)

3D PDB for NP0009970 (Nocardioazine B)

SMILES for NP0009970 (Nocardioazine B)

INCHI for NP0009970 (Nocardioazine B)

Structure for NP0009970 (Nocardioazine B)

3D Structure for NP0009970 (Nocardioazine B)