NP-MRD: Showing NP-Card for 32,33-dihydro-6-hydroxymanzamine A-35-one (NP0026477)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 18:20:32 UTC

Updated at

2021-06-29 23:52:02 UTC

NP-MRD ID

NP0026477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

32,33-dihydro-6-hydroxymanzamine A-35-one

Provided By

JEOL Database JEOL Logo

Description

32,33-dihydro-6-hydroxymanzamine A-35-one is found in Indonesian sponge. 32,33-dihydro-6-hydroxymanzamine A-35-one was first documented in 2003 (Rao, K. V., et al.). Based on a literature review very few articles have been published on CHEMBL442668.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120203D          

 87 94  0  0  0  0            999 V2000
   -1.0998    0.1666    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -0.1716    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -1.4369    1.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0067   -1.2392    3.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8672   -1.7518    4.5817 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8925   -3.2660    4.7435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4444   -4.0529    3.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7680   -3.5106    3.0291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6460   -2.7169    1.7231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9781   -1.4152    1.7842 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2062   -0.5790    0.5361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9861   -1.2641   -0.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698   -2.3716   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.4230   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.7989   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.4211   -2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.8150   -3.8789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    2.3801   -4.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.5826   -4.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    2.1555   -3.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    1.5758   -2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.2279   -1.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.5845   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    1.4311   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186    1.8886   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9784    2.4720   -2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613    2.9233   -3.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    2.6206   -3.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    2.1677   -2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.5554   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1207    2.5814   -0.6686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6221    3.2580    0.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9561    2.2279    1.5802 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.7430    2.7262    2.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2455    2.7355    2.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7949    1.3550    1.9528 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8487    1.1480    0.4305 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2277   -0.2658    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -1.0937   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.8295   -1.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3040   -1.8413   -1.4794 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7506    1.4944    1.9788 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2717    0.6301    0.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0336   -2.2986    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.6871    3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -0.1688    3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.3416    4.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.3384    5.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -3.4990    5.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -3.6280    4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.1281    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -5.0828    3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -2.9324    3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -4.3737    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -2.5407    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -3.3814    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -0.2211    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -2.8293   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.8898   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.6826   -5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    3.0417   -5.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.7784   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.9730    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119    1.7780   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8623    2.7561   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    3.0791   -4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    2.1368   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    3.3562   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    2.0966   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    3.9510    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    3.8561    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    3.7247    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.0768    3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    3.4828    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771    3.0583    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    1.2673    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    0.5570    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    1.8221    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    1.4222   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -0.6454    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.0820   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -0.9336   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.1983   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -2.6921   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -2.2964   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    2.1811    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    0.8670    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 15 30  1  0  0  0  0
  9  8  1  0  0  0  0
 18 19  2  0  0  0  0
 15 14  2  0  0  0  0
 43 11  1  0  0  0  0
 12 14  1  0  0  0  0
 16 15  1  0  0  0  0
 43 30  1  0  0  0  0
 17 16  2  0  0  0  0
 16 21  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 43 42  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 42  1  0  0  0  0
 12 11  1  0  0  0  0
  6  5  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 40 41  1  0  0  0  0
 41 12  1  0  0  0  0
 29 20  1  0  0  0  0
 33 34  1  0  0  0  0
 29 23  2  0  0  0  0
 34 35  1  0  0  0  0
  5  4  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 18 17  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 11 10  1  0  0  0  0
  3 10  1  0  0  0  0
 43  2  1  1  0  0  0
  3  2  1  0  0  0  0
 38 39  2  0  0  0  0
 10  9  1  0  0  0  0
 29 28  1  0  0  0  0
 12 13  1  1  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  2  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  3 44  1  6  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 28 66  1  0  0  0  0
 14 59  1  0  0  0  0
 30 67  1  1  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 11 57  1  6  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  0  0  0  0
 13 58  1  0  0  0  0
 27 65  1  0  0  0  0
M  END

     RDKit          3D

 87 94  0  0  0  0  0  0  0  0999 V2000
   -1.0998    0.1666    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -0.1716    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -1.4369    1.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0067   -1.2392    3.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -1.7518    4.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -3.2660    4.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -4.0529    3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -3.5106    3.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.7169    1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.4152    1.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -0.5790    0.5361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9861   -1.2641   -0.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698   -2.3716   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.4230   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.7989   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.4211   -2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.8150   -3.8789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    2.3801   -4.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.5826   -4.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    2.1555   -3.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    1.5758   -2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.2279   -1.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.5845   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    1.4311   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186    1.8886   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9784    2.4720   -2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613    2.9233   -3.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    2.6206   -3.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    2.1677   -2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.5554   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1207    2.5814   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    3.2580    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.2279    1.5802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    2.7262    2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    2.7355    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    1.3550    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    1.1480    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -0.2658    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -1.0937   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.8295   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.8413   -1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.4944    1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.6301    0.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0336   -2.2986    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.6871    3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -0.1688    3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.3416    4.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.3384    5.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -3.4990    5.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -3.6280    4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.1281    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -5.0828    3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -2.9324    3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -4.3737    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -2.5407    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -3.3814    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -0.2211    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -2.8293   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.8898   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.6826   -5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    3.0417   -5.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.7784   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.9730    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119    1.7780   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8623    2.7561   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    3.0791   -4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    2.1368   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    3.3562   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    2.0966   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    3.9510    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    3.8561    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    3.7247    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.0768    3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    3.4828    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771    3.0583    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    1.2673    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    0.5570    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    1.8221    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    1.4222   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -0.6454    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.0820   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -0.9336   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.1983   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -2.6921   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -2.2964   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    2.1811    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    0.8670    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 28  2  0
 15 30  1  0
  9  8  1  0
 18 19  2  0
 15 14  2  0
 43 11  1  0
 12 14  1  0
 16 15  1  0
 43 30  1  0
 17 16  2  0
 16 21  1  0
 20 19  1  0
 20 21  2  0
  8  7  1  0
  7  6  1  0
 43 42  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 42  1  0
 12 11  1  0
  6  5  1  0
 21 22  1  0
 22 23  1  0
 40 41  1  0
 41 12  1  0
 29 20  1  0
 33 34  1  0
 29 23  2  0
 34 35  1  0
  5  4  1  0
 35 36  1  0
 36 37  1  0
 18 17  1  0
 37 38  1  0
 39 40  1  0
 11 10  1  0
  3 10  1  0
 43  2  1  1
  3  2  1  0
 38 39  2  0
 10  9  1  0
 29 28  1  0
 12 13  1  1
 23 24  1  0
 26 27  1  0
 24 25  2  0
  2  1  2  0
  3  4  1  0
  3 44  1  6
  9 55  1  0
  9 56  1  0
  8 53  1  0
  8 54  1  0
  7 51  1  0
  7 52  1  0
  6 49  1  0
  6 50  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
 18 60  1  0
 19 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 28 66  1  0
 14 59  1  0
 30 67  1  1
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 42 86  1  0
 42 87  1  0
 11 57  1  6
 40 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 13 58  1  0
 27 65  1  0
M  END


  Mrv1652306192120203D          

 87 94  0  0  0  0            999 V2000
   -1.0998    0.1666    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -0.1716    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -1.4369    1.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0067   -1.2392    3.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8672   -1.7518    4.5817 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8925   -3.2660    4.7435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4444   -4.0529    3.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7680   -3.5106    3.0291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6460   -2.7169    1.7231 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9781   -1.4152    1.7842 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.2062   -0.5790    0.5361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9861   -1.2641   -0.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698   -2.3716   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.4230   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.7989   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.4211   -2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.8150   -3.8789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    2.3801   -4.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.5826   -4.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    2.1555   -3.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    1.5758   -2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.2279   -1.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.5845   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    1.4311   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186    1.8886   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9784    2.4720   -2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613    2.9233   -3.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    2.6206   -3.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    2.1677   -2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.5554   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1207    2.5814   -0.6686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6221    3.2580    0.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9561    2.2279    1.5802 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.7430    2.7262    2.7020 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2455    2.7355    2.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7949    1.3550    1.9528 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8487    1.1480    0.4305 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2277   -0.2658    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -1.0937   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.8295   -1.6917 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3040   -1.8413   -1.4794 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7506    1.4944    1.9788 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2717    0.6301    0.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0336   -2.2986    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.6871    3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -0.1688    3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.3416    4.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.3384    5.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -3.4990    5.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -3.6280    4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.1281    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -5.0828    3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -2.9324    3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -4.3737    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -2.5407    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -3.3814    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -0.2211    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -2.8293   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.8898   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.6826   -5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    3.0417   -5.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.7784   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.9730    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119    1.7780   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8623    2.7561   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    3.0791   -4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    2.1368   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    3.3562   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    2.0966   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    3.9510    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    3.8561    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    3.7247    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.0768    3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    3.4828    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771    3.0583    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    1.2673    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    0.5570    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    1.8221    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    1.4222   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -0.6454    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.0820   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -0.9336   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.1983   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -2.6921   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -2.2964   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    2.1811    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    0.8670    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 15 30  1  0  0  0  0
  9  8  1  0  0  0  0
 18 19  2  0  0  0  0
 15 14  2  0  0  0  0
 43 11  1  0  0  0  0
 12 14  1  0  0  0  0
 16 15  1  0  0  0  0
 43 30  1  0  0  0  0
 17 16  2  0  0  0  0
 16 21  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 43 42  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 42  1  0  0  0  0
 12 11  1  0  0  0  0
  6  5  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 40 41  1  0  0  0  0
 41 12  1  0  0  0  0
 29 20  1  0  0  0  0
 33 34  1  0  0  0  0
 29 23  2  0  0  0  0
 34 35  1  0  0  0  0
  5  4  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 18 17  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 11 10  1  0  0  0  0
  3 10  1  0  0  0  0
 43  2  1  1  0  0  0
  3  2  1  0  0  0  0
 38 39  2  0  0  0  0
 10  9  1  0  0  0  0
 29 28  1  0  0  0  0
 12 13  1  1  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 24 25  2  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  3 44  1  6  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 28 66  1  0  0  0  0
 14 59  1  0  0  0  0
 30 67  1  1  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 11 57  1  6  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  0  0  0  0
 13 58  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(N([H])C3=C2C([H])=C([H])N=C3C2=C([H])[C@@]3(O[H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@@]4C([H])([H])C([H])([H])[C@]2([H])[C@]2(C(=O)[C@@]5([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C5([H])[H])[C@@]32[H])C4([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N4O3/c41-24-12-13-29-26(21-24)25-14-17-37-31(32(25)38-29)27-22-35(43)16-8-4-1-2-5-9-18-39-20-15-28(27)36(23-39)33(42)30-11-7-3-6-10-19-40(30)34(35)36/h1,4,12-14,17,21-22,28,30,34,38,41,43H,2-3,5-11,15-16,18-20,23H2/b4-1-/t28-,30-,34-,35-,36-/m0/s1

> <INCHI_KEY>
VBDZCMDPJQQKOS-GMGIBDNWSA-N

> <FORMULA>
C36H44N4O3

> <MOLECULAR_WEIGHT>
580.773

> <EXACT_MASS>
580.341341293

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.4994236456257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,12R,13S,16Z,22R)-13-hydroxy-25-{6-hydroxy-9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-16,25-dien-3-one

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.854370484809341

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.47816143564651

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.746410827274541

> <JCHEM_PKA_STRONGEST_BASIC>
9.146148269115793

> <JCHEM_POLAR_SURFACE_AREA>
92.69

> <JCHEM_REFRACTIVITY>
171.10849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,12R,13S,16Z,22R)-13-hydroxy-25-{6-hydroxy-9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-16,25-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 94  0  0  0  0  0  0  0  0999 V2000
   -1.0998    0.1666    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -0.1716    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -1.4369    1.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0067   -1.2392    3.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -1.7518    4.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -3.2660    4.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -4.0529    3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -3.5106    3.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.7169    1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.4152    1.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -0.5790    0.5361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9861   -1.2641   -0.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698   -2.3716   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.4230   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.7989   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.4211   -2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.8150   -3.8789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    2.3801   -4.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.5826   -4.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    2.1555   -3.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    1.5758   -2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.2279   -1.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.5845   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    1.4311   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186    1.8886   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9784    2.4720   -2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613    2.9233   -3.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    2.6206   -3.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    2.1677   -2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.5554   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1207    2.5814   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    3.2580    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.2279    1.5802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    2.7262    2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    2.7355    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    1.3550    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    1.1480    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -0.2658    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -1.0937   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.8295   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.8413   -1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.4944    1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.6301    0.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0336   -2.2986    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.6871    3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -0.1688    3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.3416    4.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.3384    5.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -3.4990    5.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -3.6280    4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.1281    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -5.0828    3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -2.9324    3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -4.3737    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -2.5407    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -3.3814    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -0.2211    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -2.8293   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.8898   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.6826   -5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    3.0417   -5.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.7784   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.9730    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119    1.7780   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8623    2.7561   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    3.0791   -4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    2.1368   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    3.3562   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    2.0966   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    3.9510    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    3.8561    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    3.7247    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.0768    3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    3.4828    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771    3.0583    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    1.2673    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    0.5570    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    1.8221    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    1.4222   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -0.6454    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.0820   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -0.9336   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.1983   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -2.6921   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -2.2964   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    2.1811    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    0.8670    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 28  2  0
 15 30  1  0
  9  8  1  0
 18 19  2  0
 15 14  2  0
 43 11  1  0
 12 14  1  0
 16 15  1  0
 43 30  1  0
 17 16  2  0
 16 21  1  0
 20 19  1  0
 20 21  2  0
  8  7  1  0
  7  6  1  0
 43 42  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 42  1  0
 12 11  1  0
  6  5  1  0
 21 22  1  0
 22 23  1  0
 40 41  1  0
 41 12  1  0
 29 20  1  0
 33 34  1  0
 29 23  2  0
 34 35  1  0
  5  4  1  0
 35 36  1  0
 36 37  1  0
 18 17  1  0
 37 38  1  0
 39 40  1  0
 11 10  1  0
  3 10  1  0
 43  2  1  1
  3  2  1  0
 38 39  2  0
 10  9  1  0
 29 28  1  0
 12 13  1  1
 23 24  1  0
 26 27  1  0
 24 25  2  0
  2  1  2  0
  3  4  1  0
  3 44  1  6
  9 55  1  0
  9 56  1  0
  8 53  1  0
  8 54  1  0
  7 51  1  0
  7 52  1  0
  6 49  1  0
  6 50  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
 18 60  1  0
 19 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 28 66  1  0
 14 59  1  0
 30 67  1  1
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 42 86  1  0
 42 87  1  0
 11 57  1  6
 40 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 13 58  1  0
 27 65  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.100   0.167   1.031  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.066  -0.172   1.224  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.509  -1.437   1.988  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.007  -1.239   3.434  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.867  -1.752   4.582  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.893  -3.266   4.744  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.444  -4.053   3.562  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.768  -3.511   3.029  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.646  -2.717   1.723  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.978  -1.415   1.784  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.206  -0.579   0.536  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.986  -1.264  -0.894  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.070  -2.372  -0.751  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.269  -0.423  -1.916  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.766   0.799  -1.693  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.075   1.421  -2.712  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.482   1.815  -3.879  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.311   2.380  -4.814  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.677   2.583  -4.681  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.265   2.155  -3.481  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.446   1.576  -2.513  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.256   1.228  -1.453  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.562   1.585  -1.697  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.700   1.431  -0.896  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.919   1.889  -1.406  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.978   2.472  -2.667  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.161   2.923  -3.180  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.839   2.621  -3.459  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.599   2.168  -2.963  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.994   1.555  -0.415  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.121   2.581  -0.669  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.622   3.258   0.601  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.956   2.228   1.580  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.743   2.726   2.702  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.245   2.736   2.362  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.795   1.355   1.953  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.849   1.148   0.431  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.228  -0.266   0.075  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.632  -1.094  -0.801  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.444  -0.830  -1.692  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.304  -1.841  -1.479  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.751   1.494   1.979  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.272   0.630   0.786  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.034  -2.299   1.509  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.993  -1.687   3.511  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.151  -0.169   3.627  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.880  -1.342   4.514  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.455  -1.338   5.512  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.498  -3.499   5.629  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.119  -3.628   4.966  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.696  -4.128   2.766  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.605  -5.083   3.907  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.309  -2.932   3.787  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.412  -4.374   2.810  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.680  -2.541   1.401  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.196  -3.381   0.981  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.236  -0.221   0.583  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.011  -2.829  -1.607  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.074  -0.890  -2.882  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.202   2.683  -5.724  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.258   3.042  -5.471  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.933   0.778  -0.600  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.640   0.973   0.087  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.812   1.778  -0.799  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.862   2.756  -2.530  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.913   3.079  -4.439  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.095   2.137  -0.169  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.769   3.356  -1.363  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.969   2.097  -1.167  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.867   3.951   0.992  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.503   3.856   0.340  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.414   3.725   3.015  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.623   2.077   3.579  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.469   3.483   1.592  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.777   3.058   3.267  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.818   1.267   2.341  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.215   0.557   2.433  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.604   1.822   0.009  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.899   1.422  -0.026  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.107  -0.645   0.596  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.077  -2.082  -0.923  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.802  -0.934  -2.725  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.089   0.198  -1.611  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.640  -2.692  -0.875  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.076  -2.296  -2.455  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.958   2.181   2.308  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.971   0.867   2.849  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   43    3    1                                                  
CONECT    3   10    2    4   44                                             
CONECT    4    5    3   45   46                                             
CONECT    5    6    4   47   48                                             
CONECT    6    7    5   49   50                                             
CONECT    7    8    6   51   52                                             
CONECT    8    9    7   53   54                                             
CONECT    9    8   10   55   56                                             
CONECT   10   11    3    9                                                  
CONECT   11   43   12   10   57                                             
CONECT   12   14   11   41   13                                             
CONECT   13   12   58                                                       
CONECT   14   15   12   59                                                  
CONECT   15   30   14   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   19   17   60                                                  
CONECT   19   18   20   61                                                  
CONECT   20   19   21   29                                                  
CONECT   21   16   20   22                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   29   24                                                  
CONECT   24   23   25   63                                                  
CONECT   25   26   24   64                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   65                                                       
CONECT   28   26   29   66                                                  
CONECT   29   20   23   28                                                  
CONECT   30   15   43   31   67                                             
CONECT   31   30   32   68   69                                             
CONECT   32   31   33   70   71                                             
CONECT   33   32   42   34                                                  
CONECT   34   33   35   72   73                                             
CONECT   35   34   36   74   75                                             
CONECT   36   35   37   76   77                                             
CONECT   37   36   38   78   79                                             
CONECT   38   37   39   80                                                  
CONECT   39   40   38   81                                                  
CONECT   40   41   39   82   83                                             
CONECT   41   40   12   84   85                                             
CONECT   42   43   33   86   87                                             
CONECT   43   11   30   42    2                                             
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  188    0
END

RDKit          3D

87 94  0  0  0  0  0  0  0  0999 V2000
   -1.0998    0.1666    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -0.1716    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -1.4369    1.9883 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0067   -1.2392    3.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -1.7518    4.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -3.2660    4.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -4.0529    3.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -3.5106    3.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.7169    1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.4152    1.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -0.5790    0.5361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9861   -1.2641   -0.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0698   -2.3716   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.4230   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.7989   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.4211   -2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.8150   -3.8789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    2.3801   -4.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    2.5826   -4.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    2.1555   -3.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    1.5758   -2.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.2279   -1.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.5845   -1.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6997    1.4311   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9186    1.8886   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9784    2.4720   -2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613    2.9233   -3.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8391    2.6206   -3.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    2.1677   -2.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    1.5554   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1207    2.5814   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    3.2580    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.2279    1.5802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    2.7262    2.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    2.7355    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949    1.3550    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    1.1480    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -0.2658    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -1.0937   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -0.8295   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.8413   -1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.4944    1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.6301    0.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0336   -2.2986    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -1.6871    3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -0.1688    3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.3416    4.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.3384    5.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -3.4990    5.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -3.6280    4.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.1281    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -5.0828    3.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -2.9324    3.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -4.3737    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -2.5407    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -3.3814    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -0.2211    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -2.8293   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.8898   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.6826   -5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    3.0417   -5.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332    0.7784   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.9730    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119    1.7780   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8623    2.7561   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    3.0791   -4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    2.1368   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    3.3562   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    2.0966   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    3.9510    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    3.8561    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    3.7247    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    2.0768    3.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    3.4828    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771    3.0583    3.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    1.2673    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2148    0.5570    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    1.8221    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    1.4222   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -0.6454    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.0820   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -0.9336   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    0.1983   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -2.6921   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -2.2964   -2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581    2.1811    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    0.8670    2.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 28  2  0
 15 30  1  0
  9  8  1  0
 18 19  2  0
 15 14  2  0
 43 11  1  0
 12 14  1  0
 16 15  1  0
 43 30  1  0
 17 16  2  0
 16 21  1  0
 20 19  1  0
 20 21  2  0
  8  7  1  0
  7  6  1  0
 43 42  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 42  1  0
 12 11  1  0
  6  5  1  0
 21 22  1  0
 22 23  1  0
 40 41  1  0
 41 12  1  0
 29 20  1  0
 33 34  1  0
 29 23  2  0
 34 35  1  0
  5  4  1  0
 35 36  1  0
 36 37  1  0
 18 17  1  0
 37 38  1  0
 39 40  1  0
 11 10  1  0
  3 10  1  0
 43  2  1  1
  3  2  1  0
 38 39  2  0
 10  9  1  0
 29 28  1  0
 12 13  1  1
 23 24  1  0
 26 27  1  0
 24 25  2  0
  2  1  2  0
  3  4  1  0
  3 44  1  6
  9 55  1  0
  9 56  1  0
  8 53  1  0
  8 54  1  0
  7 51  1  0
  7 52  1  0
  6 49  1  0
  6 50  1  0
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
 18 60  1  0
 19 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 28 66  1  0
 14 59  1  0
 30 67  1  1
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 42 86  1  0
 42 87  1  0
 11 57  1  6
 40 82  1  0
 40 83  1  0
 41 84  1  0
 41 85  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 13 58  1  0
 27 65  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄N₄O₃

Average Mass

580.7730 Da

Monoisotopic Mass

580.34134 Da

IUPAC Name

(1S,2S,4S,12R,13S,16Z,22R)-13-hydroxy-25-{6-hydroxy-9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-16,25-dien-3-one

Traditional Name

(1S,2S,4S,12R,13S,16Z,22R)-13-hydroxy-25-{6-hydroxy-9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1^{2,22}.0^{2,12}.0^{4,11}]heptacosa-16,25-dien-3-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(N([H])C3=C2C([H])=C([H])N=C3C2=C([H])[C@@]3(O[H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N@@]4C([H])([H])C([H])([H])[C@]2([H])[C@]2(C(=O)[C@@]5([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C5([H])[H])[C@@]32[H])C4([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C36H44N4O3/c41-24-12-13-29-26(21-24)25-14-17-37-31(32(25)38-29)27-22-35(43)16-8-4-1-2-5-9-18-39-20-15-28(27)36(23-39)33(42)30-11-7-3-6-10-19-40(30)34(35)36/h1,4,12-14,17,21-22,28,30,34,38,41,43H,2-3,5-11,15-16,18-20,23H2/b4-1-/t28-,30-,34-,35-,36-/m0/s1

InChI Key

VBDZCMDPJQQKOS-GMGIBDNWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CH₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Indonesian sponge	JEOL database	Rao, K. V., et al, J. Nat. Prod. 66, 823 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Azaspirodecane
Hydroxyindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Piperidine
Benzenoid
N-alkylpyrrolidine
Pyridine
Pyrrolidone
3-pyrrolidone
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary alcohol
Tertiary aliphatic amine
Ketone
Tertiary amine
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
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	4.73	ALOGPS
logP	4.85	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	9.15	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	171.11 m³·mol⁻¹	ChemAxon
Polarizability	66.5 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23339589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566806

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rao, K. V., et al. (2003). Rao, K. V., et al, J. Nat. Prod. 66, 823 (2003). J. Nat. Prod..

Showing NP-Card for 32,33-dihydro-6-hydroxymanzamine A-35-one (NP0026477)

MOL for NP0026477 (32,33-dihydro-6-hydroxymanzamine A-35-one)

3D MOL for NP0026477 (32,33-dihydro-6-hydroxymanzamine A-35-one)

3D SDF for NP0026477 (32,33-dihydro-6-hydroxymanzamine A-35-one)

3D-SDF for NP0026477 (32,33-dihydro-6-hydroxymanzamine A-35-one)

PDB for NP0026477 (32,33-dihydro-6-hydroxymanzamine A-35-one)

3D PDB for NP0026477 (32,33-dihydro-6-hydroxymanzamine A-35-one)

SMILES for NP0026477 (32,33-dihydro-6-hydroxymanzamine A-35-one)

INCHI for NP0026477 (32,33-dihydro-6-hydroxymanzamine A-35-one)

Structure for NP0026477 (32,33-dihydro-6-hydroxymanzamine A-35-one)

3D Structure for NP0026477 (32,33-dihydro-6-hydroxymanzamine A-35-one)