NP-MRD: Showing NP-Card for Neosansalvamide (NP0010744)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 20:36:14 UTC

Updated at

2021-07-15 17:06:57 UTC

NP-MRD ID

NP0010744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neosansalvamide

Provided By

NPAtlas

Description

Neosansalvamide is found in Fusarium solani. Neosansalvamide was first documented in 2012 (PMID: 22502643). Based on a literature review very few articles have been published on (3S,6S,9S,12S,15S)-6-benzyl-5,8,11,14-tetrahydroxy-3,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclopentadeca-4,7,10,13-tetraen-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121343D          

 92 93  0  0  0  0            999 V2000
   -5.9592    1.3790    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    1.5164    0.5794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1768    2.5546    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    1.9201   -0.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5052    2.1179   -0.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6627    0.9687   -0.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -0.3128   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.4753    0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.5828   -0.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8027   -1.8685   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2572   -3.1565   -1.1887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7590   -3.2622   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -4.3028   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.6948   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -2.7756    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -3.2971    1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -2.2268   -0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4058   -3.1149   -1.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7295   -4.4900   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6567   -4.6282    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -5.1751   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -1.8606    1.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.6627    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5458    2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.5132    0.3428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4645    0.5087   -0.5742 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7593    0.5499    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.5967    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -0.5387    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    0.6886    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.8650    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    1.7627    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.7022    1.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    2.6231    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    2.8805    2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    3.3828    0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1673    4.7766    0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6398    4.5906    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    5.7360   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    3.4517    0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    3.3335   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    4.3960   -0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    1.1357   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    0.6170    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    2.3573    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    0.5260    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    2.2543    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    3.5593    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    2.5232    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    1.2395   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    2.9082   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    2.3658   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    1.2299   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.5685   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.0242   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.8422    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -3.2265   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034   -3.4878    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692   -4.0220   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -2.2961   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -3.9530    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -5.1571   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -4.5862   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.2730   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -3.1908   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.5989   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -5.0937   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -5.5342    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -4.8777    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -3.7762    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -4.4752   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -5.9793   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -5.6347   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.5640    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    0.5316   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.4354   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.3162   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -1.5873    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.4597    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788    0.7123    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    2.8352    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    2.7086    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.9003    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.9811   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    5.2028    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    3.7433   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    5.4717   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    4.3310    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    6.1763   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    5.2079   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    6.5157   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.6435    1.6196 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41  5  1  0  0  0  0
 32 27  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  6  0  0  0
  6 53  1  0  0  0  0
  9 54  1  6  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  6  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 17 64  1  6  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  1  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 74  1  0  0  0  0
 25 75  1  6  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  0  0  0  0
 36 84  1  6  0  0  0
 37 85  1  1  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
M  END

     RDKit          3D

 92 93  0  0  0  0  0  0  0  0999 V2000
   -5.9592    1.3790    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    1.5164    0.5794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1768    2.5546    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    1.9201   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    2.1179   -0.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6627    0.9687   -0.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -0.3128   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.4753    0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.5828   -0.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8027   -1.8685   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -3.1565   -1.1887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7590   -3.2622   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -4.3028   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.6948   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -2.7756    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -3.2971    1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -2.2268   -0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4058   -3.1149   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -4.4900   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6567   -4.6282    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -5.1751   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -1.8606    1.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.6627    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5458    2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.5132    0.3428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4645    0.5087   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.5499    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.5967    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -0.5387    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    0.6886    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.8650    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    1.7627    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.7022    1.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    2.6231    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    2.8805    2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    3.3828    0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1673    4.7766    0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6398    4.5906    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    5.7360   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    3.4517    0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    3.3335   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    4.3960   -0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    1.1357   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    0.6170    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    2.3573    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    0.5260    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    2.2543    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    3.5593    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    2.5232    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    1.2395   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    2.9082   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    2.3658   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    1.2299   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.5685   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.0242   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.8422    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -3.2265   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034   -3.4878    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692   -4.0220   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -2.2961   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -3.9530    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -5.1571   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -4.5862   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.2730   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -3.1908   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.5989   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -5.0937   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -5.5342    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -4.8777    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -3.7762    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -4.4752   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -5.9793   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -5.6347   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.5640    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    0.5316   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.4354   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.3162   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -1.5873    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.4597    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788    0.7123    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    2.8352    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    2.7086    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.9003    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.9811   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    5.2028    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    3.7433   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    5.4717   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    4.3310    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    6.1763   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    5.2079   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    6.5157   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.6435    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 41 42  2  0
 41  5  1  0
 32 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  6
  6 53  1  0
  9 54  1  6
 10 55  1  0
 10 56  1  0
 11 57  1  6
 12 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  1
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 25 75  1  6
 26 76  1  0
 26 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 36 84  1  6
 37 85  1  1
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
M  END


  Mrv1652307012121343D          

 92 93  0  0  0  0            999 V2000
   -5.9592    1.3790    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    1.5164    0.5794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1768    2.5546    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    1.9201   -0.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5052    2.1179   -0.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6627    0.9687   -0.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -0.3128   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.4753    0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.5828   -0.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8027   -1.8685   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2572   -3.1565   -1.1887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7590   -3.2622   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -4.3028   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.6948   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -2.7756    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -3.2971    1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -2.2268   -0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4058   -3.1149   -1.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7295   -4.4900   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6567   -4.6282    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -5.1751   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -1.8606    1.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.6627    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5458    2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.5132    0.3428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4645    0.5087   -0.5742 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7593    0.5499    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.5967    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -0.5387    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    0.6886    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.8650    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    1.7627    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.7022    1.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    2.6231    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    2.8805    2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    3.3828    0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1673    4.7766    0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6398    4.5906    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    5.7360   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    3.4517    0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    3.3335   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    4.3960   -0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    1.1357   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    0.6170    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    2.3573    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    0.5260    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    2.2543    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    3.5593    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    2.5232    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    1.2395   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    2.9082   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    2.3658   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    1.2299   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.5685   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.0242   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.8422    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -3.2265   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034   -3.4878    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692   -4.0220   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -2.2961   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -3.9530    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -5.1571   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -4.5862   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.2730   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -3.1908   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.5989   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -5.0937   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -5.5342    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -4.8777    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -3.7762    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -4.4752   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -5.9793   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -5.6347   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.5640    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    0.5316   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.4354   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.3162   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -1.5873    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.4597    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788    0.7123    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    2.8352    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    2.7086    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.9003    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.9811   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    5.2028    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    3.7433   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    5.4717   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    4.3310    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    6.1763   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    5.2079   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    6.5157   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.6435    1.6196 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41  5  1  0  0  0  0
 32 27  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  1  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  6  0  0  0
  6 53  1  0  0  0  0
  9 54  1  6  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  6  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 17 64  1  6  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  1  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 74  1  0  0  0  0
 25 75  1  6  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  0  0  0  0
 36 84  1  6  0  0  0
 37 85  1  1  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H50N4O6/c1-18(2)14-23-29(38)36-27(21(7)8)31(40)34-24(17-22-12-10-9-11-13-22)28(37)35-25(15-19(3)4)32(41)42-26(16-20(5)6)30(39)33-23/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t23-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
RXYLAKNEARPIDK-IRGGMKSGSA-N

> <FORMULA>
C32H50N4O6

> <MOLECULAR_WEIGHT>
586.774

> <EXACT_MASS>
586.373035346

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.38092698781924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S)-6-benzyl-3,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclopentadecane-2,5,8,11,14-pentone

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.352717675333332

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.12783192170357

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.631689210544055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.914912975387563

> <JCHEM_POLAR_SURFACE_AREA>
142.7

> <JCHEM_REFRACTIVITY>
159.17260000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S)-6-benzyl-9-isopropyl-3,12,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadecane-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 93  0  0  0  0  0  0  0  0999 V2000
   -5.9592    1.3790    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    1.5164    0.5794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1768    2.5546    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    1.9201   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    2.1179   -0.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6627    0.9687   -0.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -0.3128   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.4753    0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.5828   -0.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8027   -1.8685   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -3.1565   -1.1887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7590   -3.2622   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -4.3028   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.6948   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -2.7756    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -3.2971    1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -2.2268   -0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4058   -3.1149   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -4.4900   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6567   -4.6282    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -5.1751   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -1.8606    1.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.6627    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5458    2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.5132    0.3428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4645    0.5087   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.5499    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.5967    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -0.5387    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    0.6886    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.8650    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    1.7627    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.7022    1.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    2.6231    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    2.8805    2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    3.3828    0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1673    4.7766    0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6398    4.5906    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    5.7360   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    3.4517    0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    3.3335   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    4.3960   -0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    1.1357   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    0.6170    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    2.3573    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    0.5260    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    2.2543    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    3.5593    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    2.5232    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    1.2395   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    2.9082   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    2.3658   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    1.2299   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.5685   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.0242   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.8422    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -3.2265   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034   -3.4878    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692   -4.0220   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -2.2961   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -3.9530    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -5.1571   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -4.5862   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.2730   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -3.1908   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.5989   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -5.0937   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -5.5342    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -4.8777    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -3.7762    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -4.4752   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -5.9793   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -5.6347   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.5640    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    0.5316   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.4354   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.3162   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -1.5873    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.4597    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788    0.7123    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    2.8352    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    2.7086    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.9003    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.9811   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    5.2028    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    3.7433   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    5.4717   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    4.3310    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    6.1763   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    5.2079   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    6.5157   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.6435    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 41 42  2  0
 41  5  1  0
 32 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  6
  6 53  1  0
  9 54  1  6
 10 55  1  0
 10 56  1  0
 11 57  1  6
 12 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  1
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 25 75  1  6
 26 76  1  0
 26 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 36 84  1  6
 37 85  1  1
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.959   1.379   0.496  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.432   1.516   0.579  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.177   2.555   1.652  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.961   1.920  -0.756  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.505   2.118  -0.965  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.663   0.969  -0.749  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.853  -0.313  -0.276  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.527  -0.475   0.983  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.340  -1.583  -0.840  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.803  -1.869  -0.610  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.257  -3.156  -1.189  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.759  -3.262  -0.899  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.546  -4.303  -0.450  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.632  -2.695  -0.335  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.542  -2.776   0.447  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.524  -3.297   1.588  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.746  -2.227  -0.027  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.406  -3.115  -1.047  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.730  -4.490  -0.611  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.657  -4.628   0.542  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.404  -5.175  -1.809  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.578  -1.861   1.073  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.308  -0.663   1.242  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.087  -0.546   2.255  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.271   0.513   0.343  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.465   0.509  -0.574  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.759   0.550   0.092  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.385  -0.597   0.481  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.615  -0.539   1.091  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.205   0.689   1.302  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.606   1.865   0.924  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.366   1.763   0.313  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.293   1.702   1.141  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.254   2.623   1.318  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.836   2.881   2.510  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.534   3.383   0.259  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.167   4.777   0.322  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.640   4.591   0.033  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.598   5.736  -0.651  0.00  0.00           C+0
HETATM   40  N   UNK     0      -0.877   3.452   0.566  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.992   3.333  -0.265  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.675   4.396  -0.461  0.00  0.00           O+0
HETATM   43  H   UNK     0      -6.218   1.136  -0.557  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.265   0.617   1.231  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.390   2.357   0.779  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.055   0.526   0.872  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.743   2.254   2.588  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.505   3.559   1.402  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.114   2.523   1.944  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.310   1.240  -1.574  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.449   2.908  -1.014  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.398   2.366  -2.069  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.635   1.230  -1.034  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.274  -1.569  -1.980  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.426  -1.024  -1.016  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.964  -1.842   0.500  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.035  -3.227  -2.251  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.903  -3.488   0.176  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.169  -4.022  -1.586  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.274  -2.296  -1.112  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.331  -3.953   0.569  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.268  -5.157  -0.333  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.673  -4.586  -1.033  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.523  -1.273  -0.594  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.693  -3.191  -1.910  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.301  -2.599  -1.423  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.806  -5.094  -0.412  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.319  -5.534   0.400  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.112  -4.878   1.498  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.365  -3.776   0.669  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.042  -4.475  -2.372  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.096  -5.979  -1.438  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.697  -5.635  -2.497  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.670  -2.564   1.870  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.353   0.532  -0.276  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.390  -0.435  -1.174  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.355   1.316  -1.347  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.966  -1.587   0.341  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.136  -1.460   1.412  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.179   0.712   1.784  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.074   2.835   1.092  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.915   2.709   0.024  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.199   1.900   1.663  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.761   2.981  -0.727  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.081   5.203   1.349  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.786   3.743  -0.699  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.088   5.472  -0.475  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.228   4.331   0.948  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.384   6.176  -0.373  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.428   5.208  -1.630  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.379   6.516  -0.863  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.043   3.644   1.620  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4   46                                             
CONECT    3    2   47   48   49                                             
CONECT    4    2    5   50   51                                             
CONECT    5    4    6   41   52                                             
CONECT    6    5    7   53                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   54                                             
CONECT   10    9   11   55   56                                             
CONECT   11   10   12   13   57                                             
CONECT   12   11   58   59   60                                             
CONECT   13   11   61   62   63                                             
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   64                                             
CONECT   18   17   19   65   66                                             
CONECT   19   18   20   21   67                                             
CONECT   20   19   68   69   70                                             
CONECT   21   19   71   72   73                                             
CONECT   22   17   23   74                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33   75                                             
CONECT   26   25   27   76   77                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   78                                                  
CONECT   29   28   30   79                                                  
CONECT   30   29   31   80                                                  
CONECT   31   30   32   81                                                  
CONECT   32   31   27   82                                                  
CONECT   33   25   34   83                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40   84                                             
CONECT   37   36   38   39   85                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   89   90   91                                             
CONECT   40   36   41   92                                                  
CONECT   41   40   42    5                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  186    0
END

RDKit          3D

92 93  0  0  0  0  0  0  0  0999 V2000
   -5.9592    1.3790    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    1.5164    0.5794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1768    2.5546    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    1.9201   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052    2.1179   -0.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6627    0.9687   -0.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -0.3128   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.4753    0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -1.5828   -0.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8027   -1.8685   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -3.1565   -1.1887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7590   -3.2622   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -4.3028   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315   -2.6948   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -2.7756    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -3.2971    1.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -2.2268   -0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4058   -3.1149   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -4.4900   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6567   -4.6282    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -5.1751   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -1.8606    1.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.6627    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5458    2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.5132    0.3428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4645    0.5087   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    0.5499    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.5967    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -0.5387    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    0.6886    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.8650    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    1.7627    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.7022    1.1413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    2.6231    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    2.8805    2.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    3.3828    0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1673    4.7766    0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6398    4.5906    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    5.7360   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    3.4517    0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    3.3335   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    4.3960   -0.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    1.1357   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    0.6170    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3898    2.3573    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    0.5260    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    2.2543    2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    3.5593    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    2.5232    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    1.2395   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    2.9082   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    2.3658   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    1.2299   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.5685   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -1.0242   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644   -1.8422    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -3.2265   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034   -3.4878    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692   -4.0220   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2743   -2.2961   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3313   -3.9530    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -5.1571   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -4.5862   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227   -1.2730   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -3.1908   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.5989   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -5.0937   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -5.5342    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -4.8777    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -3.7762    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -4.4752   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -5.9793   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -5.6347   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.5640    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    0.5316   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.4354   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    1.3162   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -1.5873    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.4597    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788    0.7123    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    2.8352    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    2.7086    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.9003    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.9811   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    5.2028    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    3.7433   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    5.4717   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    4.3310    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    6.1763   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    5.2079   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    6.5157   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.6435    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  0
 41 42  2  0
 41  5  1  0
 32 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  1
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  6
  6 53  1  0
  9 54  1  6
 10 55  1  0
 10 56  1  0
 11 57  1  6
 12 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  1
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 25 75  1  6
 26 76  1  0
 26 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 36 84  1  6
 37 85  1  1
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀N₄O₆

Average Mass

586.7740 Da

Monoisotopic Mass

586.37304 Da

IUPAC Name

(3S,6S,9S,12S,15S)-6-benzyl-3,12,15-tris(2-methylpropyl)-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclopentadecane-2,5,8,11,14-pentone

Traditional Name

(3S,6S,9S,12S,15S)-6-benzyl-9-isopropyl-3,12,15-tris(2-methylpropyl)-1-oxa-4,7,10,13-tetraazacyclopentadecane-2,5,8,11,14-pentone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC1=O)C(C)C

InChI Identifier

InChI=1S/C32H50N4O6/c1-18(2)14-23-29(38)36-27(21(7)8)31(40)34-24(17-22-12-10-9-11-13-22)28(37)35-25(15-19(3)4)32(41)42-26(16-20(5)6)30(39)33-23/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t23-,24-,25-,26-,27-/m0/s1

InChI Key

RXYLAKNEARPIDK-IRGGMKSGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fusarium solani	NPAtlas	22502643

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.07	ALOGPS
logP	4.35	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.63	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.7 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.17 m³·mol⁻¹	ChemAxon
Polarizability	65.38 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA010158

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57409878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee HS, Lee C: Structural analysis of a new cytotoxic demethylated analogue of neo-N-methylsansalvamide with a different peptide sequence produced by Fusarium solani isolated from potato. J Agric Food Chem. 2012 May 2;60(17):4342-7. doi: 10.1021/jf205217v. Epub 2012 Apr 18. [PubMed:22502643 ]

Showing NP-Card for Neosansalvamide (NP0010744)

MOL for NP0010744 (Neosansalvamide)

3D MOL for NP0010744 (Neosansalvamide)

3D SDF for NP0010744 (Neosansalvamide)

3D-SDF for NP0010744 (Neosansalvamide)

PDB for NP0010744 (Neosansalvamide)

3D PDB for NP0010744 (Neosansalvamide)

SMILES for NP0010744 (Neosansalvamide)

INCHI for NP0010744 (Neosansalvamide)

Structure for NP0010744 (Neosansalvamide)

3D Structure for NP0010744 (Neosansalvamide)