NP-MRD: Showing NP-Card for isoakaterpin (NP0030217)

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Record Information

Version

2.0

Created at

2021-06-19 21:37:49 UTC

Updated at

2021-06-29 23:58:03 UTC

NP-MRD ID

NP0030217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isoakaterpin

Provided By

JEOL Database JEOL Logo

Description

isoakaterpin is found in Callyspongia sp. isoakaterpin was first documented in 2006 (Gray, C. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123373D          

100102  0  0  0  0            999 V2000
   -0.6568   -0.1084    5.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -0.4846    4.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -1.6137    4.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2286   -2.4733    2.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4466   -1.6612    1.6123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2350   -0.1349    1.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9735    0.1584    2.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3254   -0.5625    2.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6821    0.1186    2.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9643   -0.7013    2.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0827   -1.8982    3.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.1293    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -2.3904    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -2.8061   -1.2094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8764   -1.6211   -2.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9152   -0.4867   -1.9793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4607    0.6748   -2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.9890   -2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -0.0048   -0.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2729    1.3737    1.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2329    0.2133    2.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5673   -0.5552    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    1.6980    2.8898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9299    2.5143    1.6044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2344    2.2463    0.8296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4125    2.8227    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    0.7246    0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2391    0.3889   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    0.4101   -0.2535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9935    0.9667   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    2.2403   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    2.7831   -3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605    4.0125   -3.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118    5.0439   -2.1837 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.4178    6.1764   -2.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    5.3730   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9595    4.3096   -1.4745 O   0  5  0  0  0  1  0  0  0  0  0  0
   -4.4565    2.0410   -4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    0.7674   -4.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    0.2236   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.0405   -2.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -1.8644   -3.6992 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.2213   -0.9305   -4.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -2.9874   -2.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -2.2707   -4.7395 O   0  5  0  0  0  1  0  0  0  0  0  0
   -5.8018    2.0462   -9.0506 Na  0  3  0  0  0 15  0  0  0  0  0  0
    4.1536   -2.3945   -6.5508 Na  0  3  0  0  0 15  0  0  0  0  0  0
    0.0819    0.6844    5.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -0.5888    6.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9923   -3.2581    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3677   -1.5694    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.0791    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.3463    3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -2.5136    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.5705    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -1.5426    4.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -3.1868    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -3.3955   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -3.4688   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -1.9676   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -1.2385   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    1.5035   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    1.0686   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.3425   -3.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -1.4743   -3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -0.1643   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -1.7124   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    0.6282   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    0.3400   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.7576   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    1.9564    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    2.0771    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.6656    3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -1.1815    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851   -1.1992    3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    0.1370    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    2.0574    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    1.9628    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    3.5800    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    2.3328    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    2.8313   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    3.8802    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.7790    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    2.3078    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -0.6703   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    0.9713   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.6358   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    0.7106    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.6737   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603    2.8065   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    2.4523   -5.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.2144   -4.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 28  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 20 21  1  0  0  0  0
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 16 17  1  6  0  0  0
  6 57  1  1  0  0  0
 21 22  1  0  0  0  0
 30 31  1  0  0  0  0
 22 23  1  0  0  0  0
 31 32  2  0  0  0  0
 19 12  1  0  0  0  0
 32 33  1  0  0  0  0
 16 18  1  0  0  0  0
 33 39  2  0  0  0  0
 10 12  1  0  0  0  0
 39 40  1  0  0  0  0
 19 76  1  1  0  0  0
 40 41  2  0  0  0  0
 41 31  1  0  0  0  0
  4  3  1  0  0  0  0
 41 42  1  0  0  0  0
  8  9  1  0  0  0  0
 42 43  1  0  0  0  0
 43 46  1  6  0  0  0
 10  9  1  1  0  0  0
 10 22  1  0  0  0  0
 43 44  2  0  0  0  0
  4  5  1  0  0  0  0
 43 45  2  0  0  0  0
  3  2  1  0  0  0  0
 33 34  1  0  0  0  0
  2  7  1  0  0  0  0
 34 35  1  0  0  0  0
  6  5  1  0  0  0  0
 35 38  1  1  0  0  0
  6  7  1  0  0  0  0
 19 20  1  0  0  0  0
 35 36  2  0  0  0  0
 19 16  1  0  0  0  0
 35 37  2  0  0  0  0
  7  8  1  6  0  0  0
 12 13  2  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
 14 15  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  2  3  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
 20 77  1  0  0  0  0
 20 78  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 22 81  1  1  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 23 82  1  0  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
 24 85  1  0  0  0  0
 24 86  1  0  0  0  0
 25 87  1  0  0  0  0
 25 88  1  0  0  0  0
 26 89  1  6  0  0  0
 30 96  1  0  0  0  0
 30 97  1  0  0  0  0
 32 98  1  0  0  0  0
 39 99  1  0  0  0  0
 40100  1  0  0  0  0
 27 90  1  0  0  0  0
 27 91  1  0  0  0  0
 27 92  1  0  0  0  0
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 29 94  1  0  0  0  0
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 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  CHG  4  38  -1  46  -1  47   1  48   1
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
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   -2.2350   -0.1349    1.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9735    0.1584    2.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3254   -0.5625    2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    0.1186    2.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -0.7013    2.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2041   -2.8061   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -1.6211   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3605    4.0125   -3.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4178    6.1764   -2.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6596    0.2236   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.0405   -2.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -1.8644   -3.6992 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.2213   -0.9305   -4.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -2.9874   -2.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8018    2.0462   -9.0506 Na  0  0  0  0  0 15  0  0  0  0  0  0
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   -0.8900   -0.5888    6.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -2.2592    5.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -1.1871    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -3.2581    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -3.0028    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.0652    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -1.8475    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4507   -3.1868    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8827   -1.2385   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1704   -1.4743   -3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -0.1643   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -1.7124   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    0.6282   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    0.3400   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.7576   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    1.9564    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    2.0771    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5676    2.3078    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -0.6703   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2430    0.6358   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6295    2.4523   -5.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 28  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 20 21  1  0
 28 30  1  6
 16 17  1  6
  6 57  1  1
 21 22  1  0
 30 31  1  0
 22 23  1  0
 31 32  2  0
 19 12  1  0
 32 33  1  0
 16 18  1  0
 33 39  2  0
 10 12  1  0
 39 40  1  0
 19 76  1  1
 40 41  2  0
 41 31  1  0
  4  3  1  0
 41 42  1  0
  8  9  1  0
 42 43  1  0
 43 46  1  6
 10  9  1  1
 10 22  1  0
 43 44  2  0
  4  5  1  0
 43 45  2  0
  3  2  1  0
 33 34  1  0
  2  7  1  0
 34 35  1  0
  6  5  1  0
 35 38  1  1
  6  7  1  0
 19 20  1  0
 35 36  2  0
 19 16  1  0
 35 37  2  0
  7  8  1  6
 12 13  2  0
 26 27  1  0
 13 14  1  0
 28 29  1  0
 14 15  1  0
 10 11  1  0
 15 16  1  0
  2  1  2  3
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  1
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 23 82  1  0
 23 83  1  0
 23 84  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
  4 53  1  0
  4 54  1  0
  3 51  1  0
  3 52  1  0
  5 55  1  0
  5 56  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  6
 30 96  1  0
 30 97  1  0
 32 98  1  0
 39 99  1  0
 40100  1  0
 27 90  1  0
 27 91  1  0
 27 92  1  0
 29 93  1  0
 29 94  1  0
 29 95  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
  1 49  1  0
  1 50  1  0
M  CHG  4  38  -1  46  -1  47   1  48   1
M  END


  Mrv1652306192123373D          

100102  0  0  0  0            999 V2000
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  6  5  1  0  0  0  0
 35 38  1  1  0  0  0
  6  7  1  0  0  0  0
 19 20  1  0  0  0  0
 35 36  2  0  0  0  0
 19 16  1  0  0  0  0
 35 37  2  0  0  0  0
  7  8  1  6  0  0  0
 12 13  2  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
 14 15  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  2  3  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
 20 77  1  0  0  0  0
 20 78  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 22 81  1  1  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 23 82  1  0  0  0  0
 23 83  1  0  0  0  0
 23 84  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
 24 85  1  0  0  0  0
 24 86  1  0  0  0  0
 25 87  1  0  0  0  0
 25 88  1  0  0  0  0
 26 89  1  6  0  0  0
 30 96  1  0  0  0  0
 30 97  1  0  0  0  0
 32 98  1  0  0  0  0
 39 99  1  0  0  0  0
 40100  1  0  0  0  0
 27 90  1  0  0  0  0
 27 91  1  0  0  0  0
 27 92  1  0  0  0  0
 29 93  1  0  0  0  0
 29 94  1  0  0  0  0
 29 95  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  CHG  4  38  -1  46  -1  47   1  48   1
M  END
> <DATABASE_ID>
NP0030217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])C([H])([H])[C@]1(C3=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C1=C([H])C(O[S]([O-])(=O)=O)=C([H])C([H])=C1O[S]([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O8S2.2Na/c1-24-13-15-29-30(11-9-18-33(29,4)5)34(24,6)20-21-36-19-17-25(2)35(7,32(36)12-8-10-26(36)3)23-27-22-28(43-45(37,38)39)14-16-31(27)44-46(40,41)42;;/h11,14,16,22,24-25,29,32H,3,8-10,12-13,15,17-21,23H2,1-2,4-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/t24-,25-,29+,32+,34+,35-,36+;;/m0../s1

> <INCHI_KEY>
FQUXSRNOPHYJIR-JOVWKKHDSA-L

> <FORMULA>
C36H52Na2O8S2

> <MOLECULAR_WEIGHT>
722.9

> <EXACT_MASS>
722.28989954

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.57477113622119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 3-{[(1S,2S,4aS,8aR)-4a-{2-[(1R,2S,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-1,2-dimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl sulfate

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
9.059690384666666

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.6258852895376963

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3127290282890245

> <JCHEM_POLAR_SURFACE_AREA>
132.86

> <JCHEM_REFRACTIVITY>
178.6213

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-{[(1S,2S,4aS,8aR)-4a-{2-[(1R,2S,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-1,2-dimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]methyl}-4-(sulfooxy)phenyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -0.6568   -0.1084    5.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -0.4846    4.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -1.6137    4.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -2.4733    2.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -1.6612    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.1349    1.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9735    0.1584    2.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3254   -0.5625    2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    0.1186    2.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -0.7013    2.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0827   -1.8982    3.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.1293    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -2.3904    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -2.8061   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -1.6211   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -0.4867   -1.9793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4607    0.6748   -2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.9890   -2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -0.0048   -0.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2014    0.8825   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    1.3737    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.2133    2.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5673   -0.5552    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    1.6980    2.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    2.5143    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    2.2463    0.8296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4125    2.8227    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    0.7246    0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2391    0.3889   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    0.4101   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.9667   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    2.2403   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    2.7831   -3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605    4.0125   -3.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118    5.0439   -2.1837 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.4178    6.1764   -2.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    5.3730   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9595    4.3096   -1.4745 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4565    2.0410   -4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    0.7674   -4.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    0.2236   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.0405   -2.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -1.8644   -3.6992 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.2213   -0.9305   -4.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -2.9874   -2.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -2.2707   -4.7395 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.8018    2.0462   -9.0506 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.1536   -2.3945   -6.5508 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0819    0.6844    5.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -0.5888    6.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -2.2592    5.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -1.1871    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -3.2581    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -3.0028    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.0652    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -1.8475    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    0.1844    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.7430    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.5694    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.0791    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.3463    3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -2.5136    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.5705    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -1.5426    4.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -3.1868    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -3.3955   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -3.4688   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -1.9676   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -1.2385   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    1.5035   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    1.0686   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.3425   -3.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -1.4743   -3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -0.1643   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -1.7124   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    0.6282   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    0.3400   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.7576   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    1.9564    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    2.0771    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.6656    3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -1.1815    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851   -1.1992    3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    0.1370    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    2.0574    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    1.9628    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    3.5800    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    2.3328    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    2.8313   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    3.8802    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.7790    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    2.3078    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -0.6703   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    0.9713   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.6358   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    0.7106    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.6737   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603    2.8065   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    2.4523   -5.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.2144   -4.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 28  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 20 21  1  0
 28 30  1  6
 16 17  1  6
  6 57  1  1
 21 22  1  0
 30 31  1  0
 22 23  1  0
 31 32  2  0
 19 12  1  0
 32 33  1  0
 16 18  1  0
 33 39  2  0
 10 12  1  0
 39 40  1  0
 19 76  1  1
 40 41  2  0
 41 31  1  0
  4  3  1  0
 41 42  1  0
  8  9  1  0
 42 43  1  0
 43 46  1  6
 10  9  1  1
 10 22  1  0
 43 44  2  0
  4  5  1  0
 43 45  2  0
  3  2  1  0
 33 34  1  0
  2  7  1  0
 34 35  1  0
  6  5  1  0
 35 38  1  1
  6  7  1  0
 19 20  1  0
 35 36  2  0
 19 16  1  0
 35 37  2  0
  7  8  1  6
 12 13  2  0
 26 27  1  0
 13 14  1  0
 28 29  1  0
 14 15  1  0
 10 11  1  0
 15 16  1  0
  2  1  2  3
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  1
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 23 82  1  0
 23 83  1  0
 23 84  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
  4 53  1  0
  4 54  1  0
  3 51  1  0
  3 52  1  0
  5 55  1  0
  5 56  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  6
 30 96  1  0
 30 97  1  0
 32 98  1  0
 39 99  1  0
 40100  1  0
 27 90  1  0
 27 91  1  0
 27 92  1  0
 29 93  1  0
 29 94  1  0
 29 95  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
  1 49  1  0
  1 50  1  0
M  CHG  4  38  -1  46  -1  47   1  48   1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.657  -0.108   5.259  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.259  -0.485   4.115  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.272  -1.614   4.152  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.229  -2.473   2.894  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.447  -1.661   1.612  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.235  -0.135   1.795  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.974   0.158   2.719  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.325  -0.563   2.190  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.682   0.119   2.470  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.964  -0.701   2.050  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.083  -1.898   3.037  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.853  -1.129   0.566  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.555  -2.390   0.188  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.204  -2.806  -1.209  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.876  -1.621  -2.109  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.915  -0.487  -1.979  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.461   0.675  -2.890  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.280  -0.989  -2.502  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.969  -0.005  -0.479  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.201   0.883  -0.204  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.273   1.374   1.237  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.233   0.213   2.247  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.567  -0.555   2.196  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.826   1.698   2.890  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.930   2.514   1.604  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.234   2.246   0.830  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.413   2.823   1.641  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.360   0.725   0.450  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.239   0.389  -0.564  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.745   0.410  -0.254  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.994   0.967  -1.651  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.577   2.240  -1.806  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.807   2.783  -3.069  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.361   4.013  -3.330  0.00  0.00           O+0
HETATM   35  S   UNK     0      -5.912   5.044  -2.184  0.00  0.00           S+0
HETATM   36  O   UNK     0      -6.418   6.176  -2.962  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.745   5.373  -1.365  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.960   4.310  -1.474  0.00  0.00           O-1
HETATM   39  C   UNK     0      -4.457   2.041  -4.198  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.895   0.767  -4.072  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.660   0.224  -2.808  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.152  -1.040  -2.607  0.00  0.00           O+0
HETATM   43  S   UNK     0      -2.252  -1.864  -3.699  0.00  0.00           S+0
HETATM   44  O   UNK     0      -1.221  -0.931  -4.150  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.722  -2.987  -2.923  0.00  0.00           O+0
HETATM   46  O   UNK     0      -3.197  -2.271  -4.739  0.00  0.00           O-1
HETATM   47 Na   UNK     0      -5.802   2.046  -9.051  0.00  0.00          Na+1
HETATM   48 Na   UNK     0       4.154  -2.394  -6.551  0.00  0.00          Na+1
HETATM   49  H   UNK     0       0.082   0.684   5.289  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.890  -0.589   6.204  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.102  -2.259   5.022  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.276  -1.187   4.269  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.992  -3.258   2.959  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.270  -3.003   2.837  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.805  -2.065   0.823  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.479  -1.847   1.296  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.109   0.184   2.383  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.247  -0.743   1.121  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.368  -1.569   2.614  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.678   1.079   1.949  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.761   0.346   3.539  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.179  -2.514   3.072  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.906  -2.571   2.770  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.263  -1.543   4.059  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.451  -3.187   0.918  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.029  -3.396  -1.625  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.331  -3.469  -1.175  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.802  -1.968  -3.147  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.883  -1.238  -1.845  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.176   1.504  -2.880  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.488   1.069  -2.575  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.360   0.343  -3.930  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.170  -1.474  -3.479  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.988  -0.164  -2.639  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.741  -1.712  -1.822  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.084   0.628  -0.322  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.127   0.340  -0.426  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.189   1.758  -0.864  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.193   1.956   1.372  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.455   2.077   1.424  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.178   0.666   3.247  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.650  -1.182   1.302  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.685  -1.199   3.073  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.417   0.137   2.203  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.602   2.057   3.579  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.114   1.963   3.385  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.874   3.580   1.862  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.056   2.333   0.972  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.181   2.831  -0.098  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.233   3.880   1.868  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.357   2.779   1.100  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.568   2.308   2.592  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.243  -0.670  -0.831  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.339   0.971  -1.485  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.243   0.636  -0.203  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.575   0.711   0.398  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.871  -0.674  -0.338  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.860   2.807  -0.927  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.630   2.452  -5.188  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.651   0.214  -4.974  0.00  0.00           H+0
CONECT    1    2   49   50                                                  
CONECT    2    3    7    1                                                  
CONECT    3    4    2   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6   28   57    5    7                                             
CONECT    7   24    2    6    8                                             
CONECT    8    9    7   58   59                                             
CONECT    9    8   10   60   61                                             
CONECT   10   12    9   22   11                                             
CONECT   11   10   62   63   64                                             
CONECT   12   19   10   13                                                  
CONECT   13   12   14   65                                                  
CONECT   14   13   15   66   67                                             
CONECT   15   14   16   68   69                                             
CONECT   16   17   18   19   15                                             
CONECT   17   16   70   71   72                                             
CONECT   18   16   73   74   75                                             
CONECT   19   12   76   20   16                                             
CONECT   20   21   19   77   78                                             
CONECT   21   20   22   79   80                                             
CONECT   22   21   23   10   81                                             
CONECT   23   22   82   83   84                                             
CONECT   24    7   25   85   86                                             
CONECT   25   24   26   87   88                                             
CONECT   26   25   28   27   89                                             
CONECT   27   26   90   91   92                                             
CONECT   28    6   26   30   29                                             
CONECT   29   28   93   94   95                                             
CONECT   30   28   31   96   97                                             
CONECT   31   30   32   41                                                  
CONECT   32   31   33   98                                                  
CONECT   33   32   39   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   38   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   33   40   99                                                  
CONECT   40   39   41  100                                                  
CONECT   41   40   31   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   46   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   27                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   32                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  204    0
END

RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -0.6568   -0.1084    5.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -0.4846    4.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -1.6137    4.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -2.4733    2.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -1.6612    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.1349    1.7946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9735    0.1584    2.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3254   -0.5625    2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    0.1186    2.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -0.7013    2.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0827   -1.8982    3.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -1.1293    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -2.3904    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -2.8061   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -1.6211   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -0.4867   -1.9793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4607    0.6748   -2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.9890   -2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -0.0048   -0.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2014    0.8825   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    1.3737    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.2133    2.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5673   -0.5552    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    1.6980    2.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    2.5143    1.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    2.2463    0.8296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4125    2.8227    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    0.7246    0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2391    0.3889   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    0.4101   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    0.9667   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    2.2403   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    2.7831   -3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605    4.0125   -3.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118    5.0439   -2.1837 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.4178    6.1764   -2.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    5.3730   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9595    4.3096   -1.4745 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4565    2.0410   -4.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    0.7674   -4.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6596    0.2236   -2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.0405   -2.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -1.8644   -3.6992 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.2213   -0.9305   -4.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -2.9874   -2.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -2.2707   -4.7395 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.8018    2.0462   -9.0506 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.1536   -2.3945   -6.5508 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0819    0.6844    5.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -0.5888    6.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -2.2592    5.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -1.1871    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -3.2581    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -3.0028    2.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -2.0652    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787   -1.8475    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    0.1844    2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.7430    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.5694    2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.0791    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.3463    3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -2.5136    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.5705    2.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -1.5426    4.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -3.1868    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -3.3955   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -3.4688   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -1.9676   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -1.2385   -1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    1.5035   -2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    1.0686   -2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    0.3425   -3.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -1.4743   -3.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -0.1643   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -1.7124   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    0.6282   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    0.3400   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.7576   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    1.9564    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    2.0771    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    0.6656    3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501   -1.1815    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6851   -1.1992    3.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    0.1370    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    2.0574    3.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    1.9628    3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    3.5800    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    2.3328    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    2.8313   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    3.8802    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    2.7790    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    2.3078    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -0.6703   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    0.9713   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.6358   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    0.7106    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.6737   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8603    2.8065   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    2.4523   -5.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6510    0.2144   -4.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 28  1  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 20 21  1  0
 28 30  1  6
 16 17  1  6
  6 57  1  1
 21 22  1  0
 30 31  1  0
 22 23  1  0
 31 32  2  0
 19 12  1  0
 32 33  1  0
 16 18  1  0
 33 39  2  0
 10 12  1  0
 39 40  1  0
 19 76  1  1
 40 41  2  0
 41 31  1  0
  4  3  1  0
 41 42  1  0
  8  9  1  0
 42 43  1  0
 43 46  1  6
 10  9  1  1
 10 22  1  0
 43 44  2  0
  4  5  1  0
 43 45  2  0
  3  2  1  0
 33 34  1  0
  2  7  1  0
 34 35  1  0
  6  5  1  0
 35 38  1  1
  6  7  1  0
 19 20  1  0
 35 36  2  0
 19 16  1  0
 35 37  2  0
  7  8  1  6
 12 13  2  0
 26 27  1  0
 13 14  1  0
 28 29  1  0
 14 15  1  0
 10 11  1  0
 15 16  1  0
  2  1  2  3
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  1
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 23 82  1  0
 23 83  1  0
 23 84  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
  4 53  1  0
  4 54  1  0
  3 51  1  0
  3 52  1  0
  5 55  1  0
  5 56  1  0
 24 85  1  0
 24 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  6
 30 96  1  0
 30 97  1  0
 32 98  1  0
 39 99  1  0
 40100  1  0
 27 90  1  0
 27 91  1  0
 27 92  1  0
 29 93  1  0
 29 94  1  0
 29 95  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
  1 49  1  0
  1 50  1  0
M  CHG  4  38  -1  46  -1  47   1  48   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂Na₂O₈S₂

Average Mass

722.9000 Da

Monoisotopic Mass

722.28990 Da

IUPAC Name

disodium 3-{[(1S,2S,4aS,8aR)-4a-{2-[(1R,2S,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-1,2-dimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl sulfate

Traditional Name

disodium 3-{[(1S,2S,4aS,8aR)-4a-{2-[(1R,2S,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-1,2-dimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]methyl}-4-(sulfooxy)phenyl sulfate

CAS Registry Number

Not Available

SMILES

[Na+].[Na+].[H]C([H])=C1C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]1(C([H])([H])C([H])([H])[C@]1(C3=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C1=C([H])C(O[S]([O-])(=O)=O)=C([H])C([H])=C1O[S]([O-])(=O)=O

InChI Identifier

InChI=1S/C36H54O8S2.2Na/c1-24-13-15-29-30(11-9-18-33(29,4)5)34(24,6)20-21-36-19-17-25(2)35(7,32(36)12-8-10-26(36)3)23-27-22-28(43-45(37,38)39)14-16-31(27)44-46(40,41)42;;/h11,14,16,22,24-25,29,32H,3,8-10,12-13,15,17-21,23H2,1-2,4-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/t24-,25-,29+,32+,34+,35-,36+;;/m0../s1

InChI Key

FQUXSRNOPHYJIR-JOVWKKHDSA-L

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Callyspongia sp.	JEOL database	Gray, C. A., et al, J. Org. Chem., 71, 8685 (2006)

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	4.7	ALOGPS
logP	9.06	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	132.86 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	178.62 m³·mol⁻¹	ChemAxon
Polarizability	71.57 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Gray, C. A., et al. (2006). Gray, C. A., et al, J. Org. Chem., 71, 8685 (2006). J. Org. Chem..

Showing NP-Card for isoakaterpin (NP0030217)

MOL for NP0030217 (isoakaterpin)

3D MOL for NP0030217 (isoakaterpin)

3D SDF for NP0030217 (isoakaterpin)

3D-SDF for NP0030217 (isoakaterpin)

PDB for NP0030217 (isoakaterpin)

3D PDB for NP0030217 (isoakaterpin)

SMILES for NP0030217 (isoakaterpin)

INCHI for NP0030217 (isoakaterpin)

Structure for NP0030217 (isoakaterpin)

3D Structure for NP0030217 (isoakaterpin)