NP-MRD: Showing NP-Card for Nannochelin C (NP0005571)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:47:03 UTC

Updated at

2021-07-15 16:52:23 UTC

NP-MRD ID

NP0005571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nannochelin C

Provided By

NPAtlas

Description

Nannochelin C is found in Nannocystis and Nannocystis exedens. Based on a literature review very few articles have been published on Nannochelin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

 97 98  0  0  0  0            999 V2000
   -0.9647    3.9039    1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.8682    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.5488    1.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3627    1.3889    2.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3334    2.2625    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.0789    1.8251 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9259   -0.4511    2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.1158    3.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.9029    2.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -2.3516    2.8751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6894   -3.7557    2.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8303   -4.5351    2.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7720   -5.8883    2.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1188   -5.8039    0.7630 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5610   -5.4879    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398   -6.6160    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370   -4.1867    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -3.2602    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -3.7815    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -4.6208    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7743   -4.1870    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615   -5.1985    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401   -4.8245    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4375   -3.5232    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831   -2.5239    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386   -2.8730    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.4845    2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -0.5998    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -1.6938    3.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    1.6718    3.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    0.9680    4.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    2.6019    4.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.8947    0.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    4.0649    0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2380    4.2938   -0.6923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0419    3.1640   -1.2198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2855    2.7929   -0.5331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3911    3.7819   -0.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8073    3.8934   -2.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    4.8492   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7455    2.9439   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    2.0368   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3498    2.8257   -3.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1485    3.5967   -4.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8355    3.3592   -6.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5838    4.2239   -7.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1671    4.0493   -8.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0175    2.9907   -8.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3152    2.1119   -7.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6962    2.3172   -6.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924    4.1021    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    3.0996    2.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    5.0334    1.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    1.2250    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.7912    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.7055    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.3633    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.7031    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -2.4433    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -2.2725    3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -3.7998    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -4.3588    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -4.7543    4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -4.0165    2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -6.2537    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -6.6470    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -5.0682    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -6.7903    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -7.3350    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617   -2.7033    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147   -5.6880    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4628   -6.2186    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8060   -5.6167    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4760   -3.2914    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353   -1.5025    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4183   -2.0845    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -1.9567    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    3.3091    4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.9969    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    5.0002    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    5.1719   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    4.6676   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    2.1873   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    3.3608   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0977    2.4235    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    1.8084   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2225    3.4447    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1129    4.7847   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408    4.6587   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0604    1.9715   -3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968    4.4383   -4.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9084    5.0388   -6.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9481    4.7289   -9.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4812    2.8107   -9.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9771    1.2836   -7.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9205    1.6172   -5.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    5.3168    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 34 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 26 21  1  0  0  0  0
 50 45  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  9 59  1  0  0  0  0
 10 60  1  1  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 16 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 76  1  0  0  0  0
 29 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  1  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 40 89  1  0  0  0  0
 43 90  1  0  0  0  0
 44 91  1  0  0  0  0
 46 92  1  0  0  0  0
 47 93  1  0  0  0  0
 48 94  1  0  0  0  0
 49 95  1  0  0  0  0
 50 96  1  0  0  0  0
 53 97  1  0  0  0  0
M  END

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
   -0.9647    3.9039    1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.8682    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.5488    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    1.3889    2.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3334    2.2625    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.0789    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.4511    2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.1158    3.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.9029    2.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -2.3516    2.8751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6894   -3.7557    2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -4.5351    2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -5.8883    2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -5.8039    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -5.4879    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398   -6.6160    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370   -4.1867    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -3.2602    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -3.7815    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -4.6208    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7743   -4.1870    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615   -5.1985    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401   -4.8245    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4375   -3.5232    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831   -2.5239    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386   -2.8730    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.4845    2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -0.5998    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -1.6938    3.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    1.6718    3.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    0.9680    4.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    2.6019    4.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.8947    0.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    4.0649    0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2380    4.2938   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    3.1640   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855    2.7929   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3911    3.7819   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8073    3.8934   -2.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    4.8492   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7455    2.9439   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    2.0368   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3498    2.8257   -3.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1485    3.5967   -4.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8355    3.3592   -6.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5838    4.2239   -7.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1671    4.0493   -8.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0175    2.9907   -8.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3152    2.1119   -7.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6962    2.3172   -6.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924    4.1021    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    3.0996    2.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    5.0334    1.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    1.2250    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.7912    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.7055    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.3633    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.7031    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -2.4433    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -2.2725    3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -3.7998    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -4.3588    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -4.7543    4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -4.0165    2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -6.2537    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -6.6470    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -5.0682    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -6.7903    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -7.3350    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617   -2.7033    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147   -5.6880    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4628   -6.2186    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8060   -5.6167    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4760   -3.2914    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353   -1.5025    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4183   -2.0845    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -1.9567    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    3.3091    4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.9969    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    5.0002    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    5.1719   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    4.6676   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    2.1873   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    3.3608   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0977    2.4235    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    1.8084   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2225    3.4447    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1129    4.7847   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408    4.6587   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0604    1.9715   -3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968    4.4383   -4.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9084    5.0388   -6.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9481    4.7289   -9.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4812    2.8107   -9.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9771    1.2836   -7.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9205    1.6172   -5.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    5.3168    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  2  0
 27 29  1  0
  4 30  1  0
 30 31  2  0
 30 32  1  0
  2 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 34 51  1  0
 51 52  2  0
 51 53  1  0
 26 21  1  0
 50 45  1  0
  3 54  1  0
  3 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  9 59  1  0
 10 60  1  1
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 29 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  1
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  0
 43 90  1  0
 44 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 53 97  1  0
M  END


  Mrv1652307012118033D          

 97 98  0  0  0  0            999 V2000
   -0.9647    3.9039    1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.8682    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.5488    1.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3627    1.3889    2.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3334    2.2625    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.0789    1.8251 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9259   -0.4511    2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.1158    3.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.9029    2.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -2.3516    2.8751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6894   -3.7557    2.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8303   -4.5351    2.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7720   -5.8883    2.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1188   -5.8039    0.7630 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5610   -5.4879    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398   -6.6160    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370   -4.1867    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -3.2602    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -3.7815    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -4.6208    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7743   -4.1870    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615   -5.1985    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401   -4.8245    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4375   -3.5232    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831   -2.5239    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386   -2.8730    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.4845    2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -0.5998    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -1.6938    3.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    1.6718    3.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    0.9680    4.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    2.6019    4.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.8947    0.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    4.0649    0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2380    4.2938   -0.6923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0419    3.1640   -1.2198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2855    2.7929   -0.5331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3911    3.7819   -0.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8073    3.8934   -2.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    4.8492   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7455    2.9439   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    2.0368   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3498    2.8257   -3.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1485    3.5967   -4.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8355    3.3592   -6.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5838    4.2239   -7.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1671    4.0493   -8.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0175    2.9907   -8.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3152    2.1119   -7.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6962    2.3172   -6.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924    4.1021    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    3.0996    2.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    5.0334    1.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    1.2250    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.7912    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.7055    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.3633    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.7031    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -2.4433    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -2.2725    3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -3.7998    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -4.3588    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -4.7543    4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -4.0165    2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -6.2537    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -6.6470    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -5.0682    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -6.7903    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -7.3350    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617   -2.7033    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147   -5.6880    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4628   -6.2186    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8060   -5.6167    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4760   -3.2914    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353   -1.5025    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4183   -2.0845    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -1.9567    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    3.3091    4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.9969    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    5.0002    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    5.1719   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    4.6676   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    2.1873   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    3.3608   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0977    2.4235    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    1.8084   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2225    3.4447    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1129    4.7847   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408    4.6587   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0604    1.9715   -3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968    4.4383   -4.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9084    5.0388   -6.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9481    4.7289   -9.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4812    2.8107   -9.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9771    1.2836   -7.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9205    1.6172   -5.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    5.3168    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 34 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 26 21  1  0  0  0  0
 50 45  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  9 59  1  0  0  0  0
 10 60  1  1  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 16 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 76  1  0  0  0  0
 29 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  1  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 40 89  1  0  0  0  0
 43 90  1  0  0  0  0
 44 91  1  0  0  0  0
 46 92  1  0  0  0  0
 47 93  1  0  0  0  0
 48 94  1  0  0  0  0
 49 95  1  0  0  0  0
 50 96  1  0  0  0  0
 53 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C(O[H])(C(=O)O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N4O13/c41-29(37-27(33(45)46)15-7-9-21-39(52)31(43)19-17-25-11-3-1-4-12-25)23-36(51,35(49)50)24-30(42)38-28(34(47)48)16-8-10-22-40(53)32(44)20-18-26-13-5-2-6-14-26/h1-6,11-14,17-20,27-28,51-53H,7-10,15-16,21-24H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/b19-17+,20-18+/t27-,28-/m0/s1

> <INCHI_KEY>
NJZHNIXLUZOOST-KIPNRVANSA-N

> <FORMULA>
C36H44N4O13

> <MOLECULAR_WEIGHT>
740.763

> <EXACT_MASS>
740.290487493

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
76.83469419163049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-[(2E)-N-hydroxy-3-phenylprop-2-enamido]pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]hexanoic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.6906668766666648

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4930717789018897

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.980182706883337

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152985703945814

> <JCHEM_POLAR_SURFACE_AREA>
271.40999999999997

> <JCHEM_REFRACTIVITY>
188.09230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-[(2E)-N-hydroxy-3-phenylprop-2-enamido]pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97 98  0  0  0  0  0  0  0  0999 V2000
   -0.9647    3.9039    1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.8682    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.5488    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    1.3889    2.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3334    2.2625    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.0789    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.4511    2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.1158    3.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.9029    2.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -2.3516    2.8751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6894   -3.7557    2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -4.5351    2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -5.8883    2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -5.8039    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -5.4879    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398   -6.6160    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370   -4.1867    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -3.2602    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -3.7815    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -4.6208    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7743   -4.1870    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615   -5.1985    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401   -4.8245    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4375   -3.5232    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831   -2.5239    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386   -2.8730    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.4845    2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -0.5998    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -1.6938    3.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    1.6718    3.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    0.9680    4.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    2.6019    4.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.8947    0.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    4.0649    0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2380    4.2938   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    3.1640   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855    2.7929   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3911    3.7819   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8073    3.8934   -2.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    4.8492   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7455    2.9439   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    2.0368   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3498    2.8257   -3.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1485    3.5967   -4.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8355    3.3592   -6.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5838    4.2239   -7.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1671    4.0493   -8.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0175    2.9907   -8.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3152    2.1119   -7.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6962    2.3172   -6.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924    4.1021    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    3.0996    2.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    5.0334    1.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    1.2250    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.7912    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.7055    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.3633    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.7031    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -2.4433    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -2.2725    3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -3.7998    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -4.3588    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -4.7543    4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -4.0165    2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -6.2537    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -6.6470    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -5.0682    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -6.7903    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -7.3350    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617   -2.7033    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147   -5.6880    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4628   -6.2186    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8060   -5.6167    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4760   -3.2914    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353   -1.5025    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4183   -2.0845    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -1.9567    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    3.3091    4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.9969    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    5.0002    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    5.1719   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    4.6676   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    2.1873   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    3.3608   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0977    2.4235    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    1.8084   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2225    3.4447    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1129    4.7847   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408    4.6587   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0604    1.9715   -3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968    4.4383   -4.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9084    5.0388   -6.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9481    4.7289   -9.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4812    2.8107   -9.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9771    1.2836   -7.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9205    1.6172   -5.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    5.3168    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  2  0
 27 29  1  0
  4 30  1  0
 30 31  2  0
 30 32  1  0
  2 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 34 51  1  0
 51 52  2  0
 51 53  1  0
 26 21  1  0
 50 45  1  0
  3 54  1  0
  3 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  9 59  1  0
 10 60  1  1
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 29 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  1
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  0
 43 90  1  0
 44 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 53 97  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  O   UNK     0      -0.965   3.904   1.580  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.460   2.868   1.218  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.886   1.549   1.178  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.363   1.389   2.030  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.333   2.263   1.577  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.740  -0.079   1.825  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.926  -0.451   2.552  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.655   0.116   3.334  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.309  -1.903   2.224  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.508  -2.352   2.875  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.689  -3.756   2.395  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.830  -4.535   2.914  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.772  -5.888   2.207  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.119  -5.804   0.763  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.561  -5.488   0.678  0.00  0.00           N+0
HETATM   16  O   UNK     0       7.340  -6.616   0.698  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.037  -4.187   0.581  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.174  -3.260   0.381  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.424  -3.781   0.699  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.397  -4.621   0.828  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.774  -4.187   0.959  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.761  -5.199   0.922  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.040  -4.824   1.095  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.438  -3.523   1.305  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.483  -2.524   1.344  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.139  -2.873   1.166  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.679  -1.484   2.454  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.471  -0.600   1.611  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.907  -1.694   3.009  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.090   1.672   3.451  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.846   0.968   4.002  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.735   2.602   4.209  0.00  0.00           O+0
HETATM   33  N   UNK     0      -2.857   2.895   0.734  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.668   4.065   0.659  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.238   4.294  -0.692  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.042   3.164  -1.220  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.285   2.793  -0.533  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.391   3.782  -0.590  0.00  0.00           C+0
HETATM   39  N   UNK     0      -7.807   3.893  -2.015  0.00  0.00           N+0
HETATM   40  O   UNK     0      -7.316   4.849  -2.749  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.745   2.944  -2.420  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.148   2.037  -1.563  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.350   2.826  -3.713  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.149   3.597  -4.733  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.835   3.359  -6.017  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.584   4.224  -7.088  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.167   4.049  -8.322  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.018   2.991  -8.487  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.315   2.112  -7.503  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.696   2.317  -6.238  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.692   4.102   1.730  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.634   3.100   2.558  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.646   5.033   1.935  0.00  0.00           O+0
HETATM   54  H   UNK     0      -0.628   1.225   0.112  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.664   0.791   1.509  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.976   1.706   1.035  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.770  -0.363   0.754  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.109  -0.703   2.260  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.736  -2.443   1.607  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.528  -2.272   3.960  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.658  -3.800   1.278  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.734  -4.359   2.659  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.735  -4.754   4.014  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.771  -4.016   2.796  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.685  -6.254   2.271  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.348  -6.647   2.740  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.535  -5.068   0.223  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.896  -6.790   0.292  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.883  -7.335   1.222  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.662  -2.703   0.690  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.215  -5.688   0.829  0.00  0.00           H+0
HETATM   72  H   UNK     0      11.463  -6.219   0.758  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.806  -5.617   1.067  0.00  0.00           H+0
HETATM   74  H   UNK     0      14.476  -3.291   1.439  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.735  -1.502   1.509  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.418  -2.084   1.208  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.053  -1.957   3.981  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.221   3.309   4.715  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.279   1.997   0.443  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.033   5.000   0.874  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.947   5.172  -0.589  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.480   4.668  -1.424  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.405   2.187  -1.190  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.207   3.361  -2.311  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.098   2.424   0.512  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.630   1.808  -1.046  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.223   3.445   0.043  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.113   4.785  -0.227  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.641   4.659  -3.402  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.060   1.972  -3.806  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.497   4.438  -4.679  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.908   5.039  -6.903  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.948   4.729  -9.120  0.00  0.00           H+0
HETATM   94  H   UNK     0     -11.481   2.811  -9.473  0.00  0.00           H+0
HETATM   95  H   UNK     0     -11.977   1.284  -7.601  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.921   1.617  -5.448  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.010   5.317   2.848  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4   54   55                                             
CONECT    4    3    5    6   30                                             
CONECT    5    4   56                                                       
CONECT    6    4    7   57   58                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   59                                                  
CONECT   10    9   11   27   60                                             
CONECT   11   10   12   61   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   13   15   67   68                                             
CONECT   15   14   16   17                                                  
CONECT   16   15   69                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   70                                                  
CONECT   20   19   21   71                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   72                                                  
CONECT   23   22   24   73                                                  
CONECT   24   23   25   74                                                  
CONECT   25   24   26   75                                                  
CONECT   26   25   21   76                                                  
CONECT   27   10   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   77                                                       
CONECT   30    4   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   78                                                       
CONECT   33    2   34   79                                                  
CONECT   34   33   35   51   80                                             
CONECT   35   34   36   81   82                                             
CONECT   36   35   37   83   84                                             
CONECT   37   36   38   85   86                                             
CONECT   38   37   39   87   88                                             
CONECT   39   38   40   41                                                  
CONECT   40   39   89                                                       
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   90                                                  
CONECT   44   43   45   91                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   92                                                  
CONECT   47   46   48   93                                                  
CONECT   48   47   49   94                                                  
CONECT   49   48   50   95                                                  
CONECT   50   49   45   96                                                  
CONECT   51   34   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   97                                                       
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   29                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   40                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   53                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  196    0
END

RDKit          3D

97 98  0  0  0  0  0  0  0  0999 V2000
   -0.9647    3.9039    1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595    2.8682    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.5488    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    1.3889    2.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3334    2.2625    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.0789    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.4511    2.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.1158    3.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.9029    2.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -2.3516    2.8751 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6894   -3.7557    2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -4.5351    2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -5.8883    2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   -5.8039    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -5.4879    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3398   -6.6160    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370   -4.1867    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736   -3.2602    0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4237   -3.7815    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -4.6208    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7743   -4.1870    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615   -5.1985    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401   -4.8245    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4375   -3.5232    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831   -2.5239    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386   -2.8730    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -1.4845    2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -0.5998    1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -1.6938    3.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901    1.6718    3.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    0.9680    4.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    2.6019    4.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.8947    0.7339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6684    4.0649    0.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2380    4.2938   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    3.1640   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855    2.7929   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3911    3.7819   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8073    3.8934   -2.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    4.8492   -2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7455    2.9439   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1475    2.0368   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3498    2.8257   -3.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1485    3.5967   -4.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8355    3.3592   -6.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5838    4.2239   -7.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1671    4.0493   -8.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0175    2.9907   -8.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3152    2.1119   -7.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6962    2.3172   -6.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924    4.1021    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    3.0996    2.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    5.0334    1.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    1.2250    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.7912    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    1.7055    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.3633    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -0.7031    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -2.4433    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -2.2725    3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -3.7998    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -4.3588    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -4.7543    4.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -4.0165    2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -6.2537    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481   -6.6470    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -5.0682    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -6.7903    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -7.3350    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6617   -2.7033    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147   -5.6880    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4628   -6.2186    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8060   -5.6167    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4760   -3.2914    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353   -1.5025    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4183   -2.0845    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533   -1.9567    3.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    3.3091    4.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    1.9969    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    5.0002    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470    5.1719   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    4.6676   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    2.1873   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073    3.3608   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0977    2.4235    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296    1.8084   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2225    3.4447    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1129    4.7847   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408    4.6587   -3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0604    1.9715   -3.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4968    4.4383   -4.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9084    5.0388   -6.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9481    4.7289   -9.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4812    2.8107   -9.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9771    1.2836   -7.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9205    1.6172   -5.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104    5.3168    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 27  1  0
 27 28  2  0
 27 29  1  0
  4 30  1  0
 30 31  2  0
 30 32  1  0
  2 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 34 51  1  0
 51 52  2  0
 51 53  1  0
 26 21  1  0
 50 45  1  0
  3 54  1  0
  3 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  9 59  1  0
 10 60  1  1
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 16 69  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 29 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  1
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  0
 43 90  1  0
 44 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 53 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[3-carboxy-3-({[(1S)-1-carboxy-5-[(2E)-N-hydroxy-3-phenylprop-2-enamido]pentyl]-C-hydroxycarbonimidoyl}methyl)-1,3-dihydroxypropylidene]amino}-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]hexanoate	Generator

Chemical Formula

C₃₆H₄₄N₄O₁₃

Average Mass

740.7630 Da

Monoisotopic Mass

740.29049 Da

IUPAC Name

(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-[(2E)-N-hydroxy-3-phenylprop-2-enamido]pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]hexanoic acid

Traditional Name

(2S)-2-[3-carboxy-3-({[(1S)-1-carboxy-5-[(2E)-N-hydroxy-3-phenylprop-2-enamido]pentyl]carbamoyl}methyl)-3-hydroxypropanamido]-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]hexanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC=CC=C1)C(=O)N(O)CCCC[C@]([H])(N=C(O)CC(O)(CC(O)=N[C@@]([H])(CCCCN(O)C(=O)C(\[H])=C(/[H])C1=CC=CC=C1)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C36H44N4O13/c41-29(37-27(33(45)46)15-7-9-21-39(52)31(43)19-17-25-11-3-1-4-12-25)23-36(51,35(49)50)24-30(42)38-28(34(47)48)16-8-10-22-40(53)32(44)20-18-26-13-5-2-6-14-26/h1-6,11-14,17-20,27-28,51-53H,7-10,15-16,21-24H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/b19-17+,20-18+/t27-,28-/m0/s1

InChI Key

NJZHNIXLUZOOST-KIPNRVANSA-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
Nannocystis	NPAtlas	1556005
Nannocystis exedens	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Nannocystis exedens Na e485	KNApSAcK Database	22123792

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	0.89	ALOGPS
logP	1.69	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	271.41 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	188.09 m³·mol⁻¹	ChemAxon
Polarizability	76.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014325

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017224

Chemspider ID

20144000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20839293

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nannochelin C (NP0005571)

MOL for NP0005571 (Nannochelin C)

3D MOL for NP0005571 (Nannochelin C)

3D SDF for NP0005571 (Nannochelin C)

3D-SDF for NP0005571 (Nannochelin C)

PDB for NP0005571 (Nannochelin C)

3D PDB for NP0005571 (Nannochelin C)

SMILES for NP0005571 (Nannochelin C)

INCHI for NP0005571 (Nannochelin C)

Structure for NP0005571 (Nannochelin C)

3D Structure for NP0005571 (Nannochelin C)