NP-MRD: Showing NP-Card for Arthripenoid A (NP0018178)

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Record Information

Version

2.0

Created at

2021-01-06 02:45:58 UTC

Updated at

2021-07-15 17:27:30 UTC

NP-MRD ID

NP0018178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arthripenoid A

Provided By

NPAtlas

Description

Arthripenoid A is found in Arthrinium. Based on a literature review very few articles have been published on Arthripenoid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107393D          

 86 90  0  0  0  0            999 V2000
    6.7097    2.2402    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    0.8098    1.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9850   -0.1295    0.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9512   -0.0360    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901   -0.0107   -0.5250 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6320   -0.3258   -1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    0.5769   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    0.2763   -2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    1.7119   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.8172   -0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6101   -2.2784   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.4214   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.3774   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.7122   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.9833    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.3178    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    1.3195    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    2.5940    0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    3.4380    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4070   -0.0798 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.9043   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.7183    0.7767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0916    2.0196    0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -0.2543    0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3294    0.0345    0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9102   -0.0817    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    1.4572   -0.1286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1092    1.7355   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    1.6135   -0.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8714    0.4282   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3499    0.5105   -0.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9520    1.8174   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1212   -0.6068   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040    0.4284    0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.7866   -0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597   -0.8682   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5074   -2.2282   -0.7602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5597   -2.6700    0.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5627   -1.6298    0.7291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4163   -1.7394    2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.9628    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390    2.7361    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    2.4418    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.8711    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911    0.6575    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    0.5143    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -1.1840    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.6969    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.9450    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -0.4396    2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    1.0452   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -0.1689   -3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118   -0.4986   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9988    1.1850   -3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.6990   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -2.5524    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -2.4509   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -2.9233   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -3.4177   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    4.5356    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    0.7749    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    2.6789    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.3040   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    0.2786    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -1.0729    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    0.6938    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.1616    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    2.4991   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    2.4684   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    1.9454    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827    0.4483   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0154    1.6462   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4562    2.2372   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946    2.5609   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450   -0.2250   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0542   -0.7488   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -1.5443   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5612    0.1568    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.3809   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -2.9528   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -2.4264   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -3.0960    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -3.5798   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -2.5855    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -2.0237    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.8634    2.7972 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 21 12  1  0  0  0  0
 39 24  1  0  0  0  0
 41 15  1  0  0  0  0
 21 17  2  0  0  0  0
 36 25  1  0  0  0  0
  1 42  1  0  0  0  0
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  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
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M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    6.7097    2.2402    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    0.8098    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -0.1295    0.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9512   -0.0360    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901   -0.0107   -0.5250 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6320   -0.3258   -1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    0.5769   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    0.2763   -2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    1.7119   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.8172   -0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9662   -1.0729    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    0.6938    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.1616    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    2.4991   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    2.4684   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    1.9454    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827    0.4483   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0154    1.6462   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4562    2.2372   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946    2.5609   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450   -0.2250   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0542   -0.7488   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -1.5443   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5612    0.1568    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.3809   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -2.9528   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -2.4264   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -3.0960    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -3.5798   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -2.5855    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -2.0237    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.8634    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  1
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 21 12  1  0
 39 24  1  0
 41 15  1  0
 21 17  2  0
 36 25  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  6
  4 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  6
  8 52  1  0
  8 53  1  0
  8 54  1  0
 10 55  1  6
 11 56  1  0
 11 57  1  0
 11 58  1  0
 14 59  1  0
 19 60  1  0
 22 61  1  1
 23 62  1  0
 24 63  1  6
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  1
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  6
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  6
 37 80  1  0
 37 81  1  0
 38 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
M  END


  Mrv1652307042107393D          

 86 90  0  0  0  0            999 V2000
    6.7097    2.2402    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    0.8098    1.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9850   -0.1295    0.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9512   -0.0360    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901   -0.0107   -0.5250 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6320   -0.3258   -1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    0.5769   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    0.2763   -2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    1.7119   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.8172   -0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6101   -2.2784   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.4214   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.3774   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.7122   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.9833    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.3178    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    1.3195    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    2.5940    0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    3.4380    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4070   -0.0798 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.9043   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.7183    0.7767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0916    2.0196    0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -0.2543    0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3294    0.0345    0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9102   -0.0817    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    1.4572   -0.1286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1092    1.7355   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    1.6135   -0.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8714    0.4282   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3499    0.5105   -0.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9520    1.8174   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1212   -0.6068   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040    0.4284    0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.7866   -0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597   -0.8682   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5074   -2.2282   -0.7602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5597   -2.6700    0.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5627   -1.6298    0.7291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4163   -1.7394    2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.9628    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390    2.7361    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    2.4418    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.8711    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911    0.6575    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    0.5143    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -1.1840    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.6969    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.9450    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -0.4396    2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    1.0452   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -0.1689   -3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118   -0.4986   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9988    1.1850   -3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.6990   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -2.5524    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -2.4509   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -2.9233   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -3.4177   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    4.5356    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    0.7749    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    2.6789    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.3040   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    0.2786    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -1.0729    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    0.6938    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.1616    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    2.4991   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    2.4684   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    1.9454    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827    0.4483   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0154    1.6462   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4562    2.2372   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946    2.5609   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450   -0.2250   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0542   -0.7488   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -1.5443   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5612    0.1568    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.3809   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -2.9528   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -2.4264   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -3.0960    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -3.5798   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -2.5855    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -2.0237    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.8634    2.7972 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 21 12  1  0  0  0  0
 39 24  1  0  0  0  0
 41 15  1  0  0  0  0
 21 17  2  0  0  0  0
 36 25  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 47  1  6  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  6  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
 10 55  1  6  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 14 59  1  0  0  0  0
 19 60  1  0  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 24 63  1  6  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  1  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  6  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 36 79  1  6  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(N=C([H])S2)C2=C1O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])O[C@]([H])(C([H])([H])[C@]([H])(O[H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]2([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H45NO8S/c1-9-14(2)25(38-16(4)33)15(3)20-23(35)26-21(22-27(20)41-13-32-22)24(36)28-30(7,40-26)11-10-18-31(28,8)17(34)12-19(39-18)29(5,6)37/h13-15,17-19,24-25,28,34-37H,9-12H2,1-8H3/t14-,15+,17+,18-,19-,24-,25-,28+,30-,31+/m1/s1

> <INCHI_KEY>
XBNTUWIGCKSSKU-WSNWQVEHSA-N

> <FORMULA>
C31H45NO8S

> <MOLECULAR_WEIGHT>
591.76

> <EXACT_MASS>
591.286588587

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.62367113627738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R)-4-methyl-2-[(1S,2S,13R,16R,18R,20S,21S)-2,10,20-trihydroxy-18-(2-hydroxypropan-2-yl)-13,21-dimethyl-12,17-dioxa-7-thia-5-azapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{16,21}]henicosa-3(11),4(8),5,9-tetraen-9-yl]hexan-3-yl acetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.322605384333331

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.648312788147976

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.560236768778312

> <JCHEM_PKA_STRONGEST_BASIC>
2.652104598700404

> <JCHEM_POLAR_SURFACE_AREA>
138.57

> <JCHEM_REFRACTIVITY>
153.61210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R)-4-methyl-2-[(1S,2S,13R,16R,18R,20S,21S)-2,10,20-trihydroxy-18-(2-hydroxypropan-2-yl)-13,21-dimethyl-12,17-dioxa-7-thia-5-azapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{16,21}]henicosa-3(11),4(8),5,9-tetraen-9-yl]hexan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    6.7097    2.2402    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    0.8098    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -0.1295    0.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9512   -0.0360    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901   -0.0107   -0.5250 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6320   -0.3258   -1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    0.5769   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    0.2763   -2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    1.7119   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.8172   -0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6101   -2.2784   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.4214   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.3774   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.7122   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.9833    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.3178    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    1.3195    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    2.5940    0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    3.4380    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4070   -0.0798 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.9043   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.7183    0.7767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0916    2.0196    0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -0.2543    0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3294    0.0345    0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9102   -0.0817    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    1.4572   -0.1286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1092    1.7355   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775    1.6135   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    0.4282   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3499    0.5105   -0.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9520    1.8174   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1212   -0.6068   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040    0.4284    0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.7866   -0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597   -0.8682   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5074   -2.2282   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -2.6700    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -1.6298    0.7291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4163   -1.7394    2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.9628    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390    2.7361    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276    2.4418    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.8711    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911    0.6575    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    0.5143    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -1.1840    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.6969    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.9450    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -0.4396    2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    1.0452   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -0.1689   -3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118   -0.4986   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9988    1.1850   -3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.6990   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -2.5524    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -2.4509   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -2.9233   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -3.4177   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    4.5356    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    0.7749    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    2.6789    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.3040   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    0.2786    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -1.0729    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    0.6938    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.1616    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    2.4991   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    2.4684   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    1.9454    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827    0.4483   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0154    1.6462   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4562    2.2372   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946    2.5609   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450   -0.2250   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0542   -0.7488   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -1.5443   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5612    0.1568    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.3809   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -2.9528   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -2.4264   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -3.0960    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -3.5798   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -2.5855    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -2.0237    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.8634    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
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 12 13  2  0
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 15 16  2  0
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 17 18  1  0
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 19 20  1  0
 20 21  1  0
 16 22  1  0
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 40 86  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.710   2.240   1.325  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.117   0.810   1.222  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.985  -0.130   0.901  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.951  -0.036   1.975  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.490  -0.011  -0.525  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.632  -0.326  -1.319  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.231   0.577  -2.127  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.422   0.276  -2.961  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.745   1.712  -2.162  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.313  -0.817  -0.849  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.610  -2.278  -0.593  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.998  -0.421  -0.395  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.971  -1.377  -0.306  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.171  -2.712  -0.585  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.706  -0.983   0.075  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.448   0.318   0.361  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.455   1.319   0.283  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.285   2.594   0.522  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.281   3.438   0.400  0.00  0.00           C+0
HETATM   20  S   UNK     0       3.547   2.407  -0.080  0.00  0.00           S+0
HETATM   21  C   UNK     0       2.704   0.904  -0.096  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.934   0.718   0.777  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.092   2.020   0.312  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.885  -0.254   0.212  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.329   0.035   0.333  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.910  -0.082   1.702  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.680   1.457  -0.129  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.109   1.736  -1.353  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.178   1.613  -0.280  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.871   0.428  -0.816  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.350   0.510  -0.520  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.952   1.817  -0.982  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.121  -0.607  -1.185  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.604   0.428   0.851  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.408  -0.787  -0.336  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.060  -0.868  -0.646  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.507  -2.228  -0.760  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.560  -2.670   0.284  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.563  -1.630   0.729  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.416  -1.739   2.213  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.314  -1.963   0.159  0.00  0.00           O+0
HETATM   42  H   UNK     0       6.539   2.736   0.342  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.828   2.442   1.958  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.525   2.871   1.795  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.991   0.658   0.553  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.483   0.514   2.245  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.417  -1.184   1.045  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.058  -0.697   1.816  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.574   0.945   2.227  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.362  -0.440   2.960  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.311   1.045  -0.733  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.113  -0.169  -3.938  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.012  -0.499  -2.436  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.999   1.185  -3.203  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.192  -0.699  -2.006  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.232  -2.552   0.402  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.729  -2.451  -0.509  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.307  -2.923  -1.424  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.473  -3.418  -0.535  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.279   4.536   0.569  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.907   0.775   1.880  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.040   2.679   1.037  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.669  -0.304  -0.901  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.980   0.279   1.624  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.966  -1.073   2.131  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.438   0.694   2.365  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.388   2.162   0.684  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.546   2.499  -1.772  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.326   2.468  -1.003  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.651   1.945   0.655  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.783   0.448  -1.942  0.00  0.00           H+0
HETATM   72  H   UNK     0      -9.015   1.646  -1.259  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.456   2.237  -1.874  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.995   2.561  -0.132  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.445  -0.225  -2.180  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.054  -0.749  -0.599  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.536  -1.544  -1.251  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.561   0.157   0.953  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.959  -0.381  -1.663  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.376  -2.953  -0.752  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.025  -2.426  -1.764  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.139  -3.096   1.157  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.016  -3.580  -0.114  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.038  -2.586   2.635  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.367  -2.024   2.529  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.674  -0.863   2.797  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4    5   47                                             
CONECT    4    3   48   49   50                                             
CONECT    5    3    6   10   51                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   52   53   54                                             
CONECT    9    7                                                            
CONECT   10    5   11   12   55                                             
CONECT   11   10   56   57   58                                             
CONECT   12   10   13   21                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   59                                                       
CONECT   15   13   16   41                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   60                                                  
CONECT   20   19   21                                                       
CONECT   21   20   12   17                                                  
CONECT   22   16   23   24   61                                             
CONECT   23   22   62                                                       
CONECT   24   22   25   39   63                                             
CONECT   25   24   26   27   36                                             
CONECT   26   25   64   65   66                                             
CONECT   27   25   28   29   67                                             
CONECT   28   27   68                                                       
CONECT   29   27   30   69   70                                             
CONECT   30   29   31   35   71                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   75   76   77                                             
CONECT   34   31   78                                                       
CONECT   35   30   36                                                       
CONECT   36   35   37   25   79                                             
CONECT   37   36   38   80   81                                             
CONECT   38   37   39   82   83                                             
CONECT   39   38   40   41   24                                             
CONECT   40   39   84   85   86                                             
CONECT   41   39   15                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   14                                                            
CONECT   60   19                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
    6.7097    2.2402    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    0.8098    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -0.1295    0.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9512   -0.0360    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901   -0.0107   -0.5250 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6320   -0.3258   -1.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    0.5769   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    0.2763   -2.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    1.7119   -2.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -0.8172   -0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6101   -2.2784   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -0.4214   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -1.3774   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -2.7122   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.9833    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.3178    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    1.3195    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    2.5940    0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    3.4380    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4070   -0.0798 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.9043   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.7183    0.7767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0916    2.0196    0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -0.2543    0.2115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3294    0.0345    0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9102   -0.0817    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    1.4572   -0.1286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1092    1.7355   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8714    0.4282   -0.8158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3499    0.5105   -0.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9520    1.8174   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1212   -0.6068   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6040    0.4284    0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084   -0.7866   -0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597   -0.8682   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5074   -2.2282   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -2.6700    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -1.6298    0.7291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4163   -1.7394    2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.9628    0.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390    2.7361    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5252    2.8711    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911    0.6575    0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    0.5143    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -1.1840    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -0.6969    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.9450    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -0.4396    2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    1.0452   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -0.1689   -3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118   -0.4986   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9988    1.1850   -3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.6990   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -2.5524    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -2.4509   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -2.9233   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -3.4177   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    4.5356    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    0.7749    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    2.6789    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.3040   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803    0.2786    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9662   -1.0729    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    0.6938    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    2.1616    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    2.4991   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    2.4684   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506    1.9454    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827    0.4483   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0154    1.6462   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4562    2.2372   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9946    2.5609   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4450   -0.2250   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0542   -0.7488   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5359   -1.5443   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5612    0.1568    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.3809   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -2.9528   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246   -2.4264   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -3.0960    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -3.5798   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -2.5855    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -2.0237    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.8634    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  1
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 21 12  1  0
 39 24  1  0
 41 15  1  0
 21 17  2  0
 36 25  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  6
  4 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  6
  8 52  1  0
  8 53  1  0
  8 54  1  0
 10 55  1  6
 11 56  1  0
 11 57  1  0
 11 58  1  0
 14 59  1  0
 19 60  1  0
 22 61  1  1
 23 62  1  0
 24 63  1  6
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  1
 28 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  6
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 36 79  1  6
 37 80  1  0
 37 81  1  0
 38 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,4R)-4-Methyl-2-[(1S,2S,13R,16R,18R,20S,21S)-2,10,20-trihydroxy-18-(2-hydroxypropan-2-yl)-13,21-dimethyl-12,17-dioxa-7-thia-5-azapentacyclo[11.8.0.0,.0,.0,]henicosa-3(11),4(8),5,9-tetraen-9-yl]hexan-3-yl acetic acid	Generator

Chemical Formula

C₃₁H₄₅NO₈S

Average Mass

591.7600 Da

Monoisotopic Mass

591.28659 Da

IUPAC Name

(2S,3R,4R)-4-methyl-2-[(1S,2S,13R,16R,18R,20S,21S)-2,10,20-trihydroxy-18-(2-hydroxypropan-2-yl)-13,21-dimethyl-12,17-dioxa-7-thia-5-azapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{16,21}]henicosa-3(11),4(8),5,9-tetraen-9-yl]hexan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C2SC=NC2=C2[C@@H](O)[C@H]3[C@@](C)(CC[C@H]4O[C@H](C[C@H](O)[C@]34C)C(C)(C)O)OC2=C1O

InChI Identifier

InChI=1S/C31H45NO8S/c1-9-14(2)25(38-16(4)33)15(3)20-23(35)26-21(22-27(20)41-13-32-22)24(36)28-30(7,40-26)11-10-18-31(28,8)17(34)12-19(39-18)29(5,6)37/h13-15,17-19,24-25,28,34-37H,9-12H2,1-8H3/t14-,15+,17+,18-,19-,24-,25-,28+,30-,31+/m1/s1

InChI Key

XBNTUWIGCKSSKU-WSNWQVEHSA-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
Arthrinium	NPAtlas	29797385

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	3.81	ALOGPS
logP	3.32	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	2.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	153.61 m³·mol⁻¹	ChemAxon
Polarizability	65.62 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA024402

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Arthripenoid A (NP0018178)

MOL for NP0018178 (Arthripenoid A)

3D MOL for NP0018178 (Arthripenoid A)

3D SDF for NP0018178 (Arthripenoid A)

3D-SDF for NP0018178 (Arthripenoid A)

PDB for NP0018178 (Arthripenoid A)

3D PDB for NP0018178 (Arthripenoid A)

SMILES for NP0018178 (Arthripenoid A)

INCHI for NP0018178 (Arthripenoid A)

Structure for NP0018178 (Arthripenoid A)

3D Structure for NP0018178 (Arthripenoid A)