NP-MRD: Showing NP-Card for grecocycline C (NP0040080)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:19:52 UTC

Updated at

2021-06-30 00:13:47 UTC

NP-MRD ID

NP0040080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

grecocycline C

Provided By

JEOL Database JEOL Logo

Description

grecocycline C is found in Streptomyces sp. Acta 1362. grecocycline C was first documented in 2010 (Paululat, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100193D          

100105  0  0  0  0            999 V2000
    0.0628    8.5372   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    7.7473   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    8.2400   -3.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    7.4683   -4.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    7.8916   -4.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    6.1983   -3.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6757    5.3778   -3.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    5.4377   -3.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8654    5.0914   -4.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    4.0866   -2.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8393    4.2625   -0.8524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0988    2.9435   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    2.3795   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    2.9959   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    1.0563    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    0.6113    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.3178    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.9751    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -1.7004    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.1511    1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.9376    2.3942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4067   -1.6006    3.8535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5824   -2.4345    4.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3464   -3.9259    4.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5485   -4.6486    4.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -5.3217    5.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7665   -6.2236    5.6966 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1674   -6.5098    7.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3746   -5.2087    7.9214 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8098   -5.4060    9.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -4.0008    7.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5407   -2.7984    8.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -4.4013    6.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -4.1397    2.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6002   -5.5970    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -3.3456    2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.1587    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.6837    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.8937    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    2.2681    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    2.8264    0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    3.4037   -2.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    2.1835   -3.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1925    1.6868   -3.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2399    0.3601   -4.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7142   -0.6550   -3.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6997   -1.8815   -4.2071 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1188   -0.0188   -3.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0857   -0.9386   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    1.1991   -2.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    6.3715   -2.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0199    9.5251   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    8.0069   -3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    8.6852   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    9.2093   -4.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    6.5241   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    5.9549   -4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    4.6384   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    3.4812   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    4.8966   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    4.7857   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    2.3756   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.4282    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -2.7090    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.7100    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -0.5349    3.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -1.8164    4.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -2.1155    3.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -2.2473    5.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -4.2638    4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -5.9580    5.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -5.7470    5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -7.1539    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -7.1004    7.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -7.1342    7.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -5.0160    8.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -5.3810    9.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -3.6862    6.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -2.4893    8.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -3.0055    8.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.9536    7.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -3.8750    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -6.2656    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -5.7235    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -5.9118    2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.6126    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    2.3837   -4.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    2.4372   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    1.5540   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5316   -5.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.0248   -4.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.8919   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -1.7250   -5.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.6104   -3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.2153   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.8375   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.2451   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.4182   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    6.5218   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    5.9071   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0
 46 47  1  0  0  0  0
 20 37  1  0  0  0  0
 37 39  2  0  0  0  0
 29 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 39  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 33  1  0  0  0  0
 33 31  1  0  0  0  0
 17 15  1  0  0  0  0
 39 40  1  0  0  0  0
 40 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 12  2  0  0  0  0
 31 29  1  0  0  0  0
 26 25  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
  6  8  1  0  0  0  0
 48 49  1  0  0  0  0
 43 50  1  0  0  0  0
 50 48  1  0  0  0  0
 48 46  1  0  0  0  0
 46 45  1  0  0  0  0
  6  4  1  0  0  0  0
  8 51  1  0  0  0  0
 51  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 45 44  1  0  0  0  0
 37 38  1  0  0  0  0
 44 43  1  0  0  0  0
 15 16  2  0  0  0  0
 21 22  1  0  0  0  0
 40 41  2  0  0  0  0
 22 23  1  0  0  0  0
  4  5  2  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
 24 34  1  0  0  0  0
  8  9  1  6  0  0  0
 10 42  1  0  0  0  0
 34 36  1  0  0  0  0
  6  7  1  0  0  0  0
 36 21  1  0  0  0  0
 13 14  1  0  0  0  0
  6 56  1  1  0  0  0
 24 25  1  0  0  0  0
 10 59  1  6  0  0  0
 43 42  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 21 20  1  0  0  0  0
 34 35  1  0  0  0  0
 43 87  1  6  0  0  0
 46 92  1  1  0  0  0
 47 93  1  0  0  0  0
 47 94  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
 48 95  1  6  0  0  0
 49 96  1  0  0  0  0
 49 97  1  0  0  0  0
 49 98  1  0  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
 30 77  1  0  0  0  0
 29 76  1  1  0  0  0
 26 71  1  6  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 31 78  1  6  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 21 65  1  6  0  0  0
 24 70  1  1  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 34 82  1  6  0  0  0
 19 64  1  0  0  0  0
 18 63  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 51 99  1  0  0  0  0
 51100  1  0  0  0  0
  3 55  1  0  0  0  0
 38 86  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  9 58  1  0  0  0  0
  7 57  1  0  0  0  0
 14 62  1  0  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
    0.0628    8.5372   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    7.7473   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    8.2400   -3.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    7.4683   -4.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    7.8916   -4.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    6.1983   -3.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6757    5.3778   -3.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    5.4377   -3.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8654    5.0914   -4.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    4.0866   -2.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8393    4.2625   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    2.9435   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    2.3795   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    2.9959   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    1.0563    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    0.6113    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.3178    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.9751    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -1.7004    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.1511    1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.9376    2.3942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4067   -1.6006    3.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -2.4345    4.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -3.9259    4.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5485   -4.6486    4.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -5.3217    5.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7665   -6.2236    5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -6.5098    7.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -5.2087    7.9214 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8098   -5.4060    9.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -4.0008    7.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5407   -2.7984    8.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -4.4013    6.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -4.1397    2.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6002   -5.5970    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -3.3456    2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.1587    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.6837    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.8937    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    2.2681    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    2.8264    0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    3.4037   -2.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    2.1835   -3.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1925    1.6868   -3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    0.3601   -4.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.6550   -3.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6997   -1.8815   -4.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.0188   -3.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0857   -0.9386   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    1.1991   -2.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    6.3715   -2.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    9.5251   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    8.0069   -3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    8.6852   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    9.2093   -4.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    6.5241   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    5.9549   -4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    4.6384   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    3.4812   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    4.8966   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    4.7857   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    2.3756   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.4282    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -2.7090    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.7100    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -0.5349    3.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -1.8164    4.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -2.1155    3.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -2.2473    5.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -4.2638    4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -5.9580    5.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -5.7470    5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -7.1539    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -7.1004    7.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -7.1342    7.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -5.0160    8.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -5.3810    9.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -3.6862    6.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -2.4893    8.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -3.0055    8.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.9536    7.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -3.8750    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -6.2656    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -5.7235    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -5.9118    2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.6126    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    2.3837   -4.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    2.4372   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    1.5540   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5316   -5.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.0248   -4.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.8919   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -1.7250   -5.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.6104   -3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.2153   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.8375   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.2451   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.4182   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    6.5218   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    5.9071   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 46 47  1  0
 20 37  1  0
 37 39  2  0
 29 28  1  0
 17 18  2  0
 18 19  1  0
 17 39  1  0
 28 27  1  0
 27 26  1  0
 26 33  1  0
 33 31  1  0
 17 15  1  0
 39 40  1  0
 40 12  1  0
 13 15  1  0
 13 12  2  0
 31 29  1  0
 26 25  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  6  8  1  0
 48 49  1  0
 43 50  1  0
 50 48  1  0
 48 46  1  0
 46 45  1  0
  6  4  1  0
  8 51  1  0
 51  2  1  0
  2  3  2  0
  3  4  1  0
 45 44  1  0
 37 38  1  0
 44 43  1  0
 15 16  2  0
 21 22  1  0
 40 41  2  0
 22 23  1  0
  4  5  2  0
 23 24  1  0
  2  1  1  0
 24 34  1  0
  8  9  1  6
 10 42  1  0
 34 36  1  0
  6  7  1  0
 36 21  1  0
 13 14  1  0
  6 56  1  1
 24 25  1  0
 10 59  1  6
 43 42  1  0
 29 30  1  0
 31 32  1  0
 21 20  1  0
 34 35  1  0
 43 87  1  6
 46 92  1  1
 47 93  1  0
 47 94  1  0
 44 88  1  0
 44 89  1  0
 48 95  1  6
 49 96  1  0
 49 97  1  0
 49 98  1  0
 45 90  1  0
 45 91  1  0
 30 77  1  0
 29 76  1  1
 26 71  1  6
 32 79  1  0
 32 80  1  0
 32 81  1  0
 31 78  1  6
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 21 65  1  6
 24 70  1  1
 35 83  1  0
 35 84  1  0
 35 85  1  0
 23 68  1  0
 23 69  1  0
 22 66  1  0
 22 67  1  0
 34 82  1  6
 19 64  1  0
 18 63  1  0
 11 60  1  0
 11 61  1  0
 51 99  1  0
 51100  1  0
  3 55  1  0
 38 86  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  9 58  1  0
  7 57  1  0
 14 62  1  0
M  END


  Mrv1652306212100193D          

100105  0  0  0  0            999 V2000
    0.0628    8.5372   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    7.7473   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    8.2400   -3.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    7.4683   -4.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    7.8916   -4.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    6.1983   -3.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6757    5.3778   -3.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    5.4377   -3.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8654    5.0914   -4.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    4.0866   -2.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8393    4.2625   -0.8524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0988    2.9435   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    2.3795   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    2.9959   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    1.0563    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    0.6113    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.3178    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.9751    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -1.7004    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.1511    1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.9376    2.3942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4067   -1.6006    3.8535 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5824   -2.4345    4.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3464   -3.9259    4.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5485   -4.6486    4.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -5.3217    5.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7665   -6.2236    5.6966 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1674   -6.5098    7.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3746   -5.2087    7.9214 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8098   -5.4060    9.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -4.0008    7.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5407   -2.7984    8.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -4.4013    6.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -4.1397    2.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6002   -5.5970    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -3.3456    2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.1587    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.6837    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.8937    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    2.2681    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    2.8264    0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    3.4037   -2.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    2.1835   -3.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1925    1.6868   -3.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2399    0.3601   -4.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7142   -0.6550   -3.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6997   -1.8815   -4.2071 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1188   -0.0188   -3.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0857   -0.9386   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    1.1991   -2.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    6.3715   -2.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0199    9.5251   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    8.0069   -3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    8.6852   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    9.2093   -4.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    6.5241   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    5.9549   -4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    4.6384   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    3.4812   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    4.8966   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    4.7857   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    2.3756   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.4282    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -2.7090    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.7100    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -0.5349    3.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -1.8164    4.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -2.1155    3.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -2.2473    5.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -4.2638    4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -5.9580    5.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -5.7470    5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -7.1539    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -7.1004    7.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -7.1342    7.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -5.0160    8.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -5.3810    9.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -3.6862    6.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -2.4893    8.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -3.0055    8.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.9536    7.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -3.8750    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -6.2656    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -5.7235    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -5.9118    2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.6126    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    2.3837   -4.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    2.4372   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    1.5540   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5316   -5.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.0248   -4.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.8919   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -1.7250   -5.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.6104   -3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.2153   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.8375   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.2451   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.4182   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    6.5218   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    5.9071   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0
 46 47  1  0  0  0  0
 20 37  1  0  0  0  0
 37 39  2  0  0  0  0
 29 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 39  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 33  1  0  0  0  0
 33 31  1  0  0  0  0
 17 15  1  0  0  0  0
 39 40  1  0  0  0  0
 40 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 12  2  0  0  0  0
 31 29  1  0  0  0  0
 26 25  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
  6  8  1  0  0  0  0
 48 49  1  0  0  0  0
 43 50  1  0  0  0  0
 50 48  1  0  0  0  0
 48 46  1  0  0  0  0
 46 45  1  0  0  0  0
  6  4  1  0  0  0  0
  8 51  1  0  0  0  0
 51  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 45 44  1  0  0  0  0
 37 38  1  0  0  0  0
 44 43  1  0  0  0  0
 15 16  2  0  0  0  0
 21 22  1  0  0  0  0
 40 41  2  0  0  0  0
 22 23  1  0  0  0  0
  4  5  2  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
 24 34  1  0  0  0  0
  8  9  1  6  0  0  0
 10 42  1  0  0  0  0
 34 36  1  0  0  0  0
  6  7  1  0  0  0  0
 36 21  1  0  0  0  0
 13 14  1  0  0  0  0
  6 56  1  1  0  0  0
 24 25  1  0  0  0  0
 10 59  1  6  0  0  0
 43 42  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 21 20  1  0  0  0  0
 34 35  1  0  0  0  0
 43 87  1  6  0  0  0
 46 92  1  1  0  0  0
 47 93  1  0  0  0  0
 47 94  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
 48 95  1  6  0  0  0
 49 96  1  0  0  0  0
 49 97  1  0  0  0  0
 49 98  1  0  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
 30 77  1  0  0  0  0
 29 76  1  1  0  0  0
 26 71  1  6  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 31 78  1  6  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 21 65  1  6  0  0  0
 24 70  1  1  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 34 82  1  6  0  0  0
 19 64  1  0  0  0  0
 18 63  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 51 99  1  0  0  0  0
 51100  1  0  0  0  0
  3 55  1  0  0  0  0
 38 86  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  9 58  1  0  0  0  0
  7 57  1  0  0  0  0
 14 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C2=C(O[H])C(=C([H])C([H])=C2C1=O)[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[H])C([H])([H])C1([H])[H])[C@]1(O[H])C([H])([H])C(=C([H])C(=O)[C@@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO13/c1-16-13-25(40)36(45)37(46,15-16)28(51-30-11-7-23(38)17(2)48-30)14-22-33(42)31-21(34(43)35(22)44)6-5-20(32(31)41)27-10-9-26(19(4)47-27)50-29-12-8-24(39)18(3)49-29/h5-6,13,17-19,23-24,26-30,36,39,41,44-46H,7-12,14-15,38H2,1-4H3/t17-,18+,19-,23+,24+,26+,27-,28+,29+,30+,36-,37-/m1/s1

> <INCHI_KEY>
VPEPLYDEQRQECK-MBQJFINXSA-N

> <FORMULA>
C37H49NO13

> <MOLECULAR_WEIGHT>
715.793

> <EXACT_MASS>
715.320390642

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.50409780887179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S)-2-{[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy}-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-2,5-dihydroxy-6-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.05083815065480981

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.06239944280127

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.461930740032976

> <JCHEM_PKA_STRONGEST_BASIC>
9.394253897101175

> <JCHEM_POLAR_SURFACE_AREA>
224.52999999999997

> <JCHEM_REFRACTIVITY>
183.03260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S)-2-{[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy}-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-2,5-dihydroxy-6-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
    0.0628    8.5372   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    7.7473   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    8.2400   -3.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    7.4683   -4.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    7.8916   -4.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    6.1983   -3.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6757    5.3778   -3.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    5.4377   -3.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8654    5.0914   -4.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    4.0866   -2.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8393    4.2625   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    2.9435   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    2.3795   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    2.9959   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    1.0563    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    0.6113    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.3178    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.9751    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -1.7004    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.1511    1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.9376    2.3942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4067   -1.6006    3.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -2.4345    4.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -3.9259    4.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5485   -4.6486    4.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -5.3217    5.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7665   -6.2236    5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -6.5098    7.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -5.2087    7.9214 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8098   -5.4060    9.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -4.0008    7.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5407   -2.7984    8.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -4.4013    6.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -4.1397    2.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6002   -5.5970    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -3.3456    2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.1587    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.6837    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.8937    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    2.2681    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    2.8264    0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    3.4037   -2.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    2.1835   -3.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1925    1.6868   -3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    0.3601   -4.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.6550   -3.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6997   -1.8815   -4.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.0188   -3.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0857   -0.9386   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    1.1991   -2.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    6.3715   -2.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    9.5251   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    8.0069   -3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    8.6852   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    9.2093   -4.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    6.5241   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    5.9549   -4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    4.6384   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    3.4812   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    4.8966   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    4.7857   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    2.3756   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.4282    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -2.7090    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.7100    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -0.5349    3.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -1.8164    4.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -2.1155    3.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -2.2473    5.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -4.2638    4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -5.9580    5.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -5.7470    5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -7.1539    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -7.1004    7.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -7.1342    7.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -5.0160    8.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -5.3810    9.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -3.6862    6.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -2.4893    8.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -3.0055    8.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.9536    7.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -3.8750    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -6.2656    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -5.7235    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -5.9118    2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.6126    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    2.3837   -4.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    2.4372   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    1.5540   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5316   -5.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.0248   -4.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.8919   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -1.7250   -5.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.6104   -3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.2153   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.8375   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.2451   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.4182   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    6.5218   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    5.9071   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 46 47  1  0
 20 37  1  0
 37 39  2  0
 29 28  1  0
 17 18  2  0
 18 19  1  0
 17 39  1  0
 28 27  1  0
 27 26  1  0
 26 33  1  0
 33 31  1  0
 17 15  1  0
 39 40  1  0
 40 12  1  0
 13 15  1  0
 13 12  2  0
 31 29  1  0
 26 25  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  6  8  1  0
 48 49  1  0
 43 50  1  0
 50 48  1  0
 48 46  1  0
 46 45  1  0
  6  4  1  0
  8 51  1  0
 51  2  1  0
  2  3  2  0
  3  4  1  0
 45 44  1  0
 37 38  1  0
 44 43  1  0
 15 16  2  0
 21 22  1  0
 40 41  2  0
 22 23  1  0
  4  5  2  0
 23 24  1  0
  2  1  1  0
 24 34  1  0
  8  9  1  6
 10 42  1  0
 34 36  1  0
  6  7  1  0
 36 21  1  0
 13 14  1  0
  6 56  1  1
 24 25  1  0
 10 59  1  6
 43 42  1  0
 29 30  1  0
 31 32  1  0
 21 20  1  0
 34 35  1  0
 43 87  1  6
 46 92  1  1
 47 93  1  0
 47 94  1  0
 44 88  1  0
 44 89  1  0
 48 95  1  6
 49 96  1  0
 49 97  1  0
 49 98  1  0
 45 90  1  0
 45 91  1  0
 30 77  1  0
 29 76  1  1
 26 71  1  6
 32 79  1  0
 32 80  1  0
 32 81  1  0
 31 78  1  6
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 21 65  1  6
 24 70  1  1
 35 83  1  0
 35 84  1  0
 35 85  1  0
 23 68  1  0
 23 69  1  0
 22 66  1  0
 22 67  1  0
 34 82  1  6
 19 64  1  0
 18 63  1  0
 11 60  1  0
 11 61  1  0
 51 99  1  0
 51100  1  0
  3 55  1  0
 38 86  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  9 58  1  0
  7 57  1  0
 14 62  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.063   8.537  -2.917  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.194   7.747  -3.145  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.205   8.240  -3.880  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.459   7.468  -4.055  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.344   7.892  -4.800  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.646   6.198  -3.227  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.676   5.378  -3.781  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.312   5.438  -3.114  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.865   5.091  -4.455  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.463   4.087  -2.341  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.839   4.263  -0.852  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.099   2.943  -0.165  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.311   2.380  -0.097  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.426   2.996  -0.640  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.531   1.056   0.539  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.673   0.611   0.612  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.359   0.318   1.029  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.527  -0.975   1.534  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.418  -1.700   1.973  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.126  -1.151   1.913  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.081  -1.938   2.394  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.407  -1.601   3.853  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.582  -2.434   4.349  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.346  -3.926   4.096  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.549  -4.649   4.376  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.524  -5.322   5.634  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.767  -6.224   5.697  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.167  -6.510   7.134  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.375  -5.209   7.921  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.810  -5.406   9.221  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.730  -4.001   7.207  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.541  -2.798   8.123  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.441  -4.401   6.725  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.959  -4.140   2.619  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.600  -5.597   2.345  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.182  -3.346   2.272  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.981   0.159   1.425  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.289   0.684   1.408  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.092   0.894   0.977  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.932   2.268   0.464  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.844   2.826   0.584  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.190   3.404  -2.417  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.244   2.184  -3.161  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.193   1.687  -3.301  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.240   0.360  -4.048  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.714  -0.655  -3.407  0.00  0.00           C+0
HETATM   47  N   UNK     0      -0.700  -1.882  -4.207  0.00  0.00           N+0
HETATM   48  C   UNK     0      -2.119  -0.019  -3.240  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.086  -0.939  -2.503  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.027   1.199  -2.485  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.233   6.372  -2.507  0.00  0.00           C+0
HETATM   52  H   UNK     0       0.020   9.525  -3.387  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.926   8.007  -3.332  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.227   8.685  -1.845  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.173   9.209  -4.364  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.998   6.524  -2.241  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.176   5.955  -4.395  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.010   4.638  -4.343  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.231   3.481  -2.842  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.728   4.897  -0.760  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.043   4.786  -0.312  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.170   2.376  -0.477  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.516  -1.428   1.580  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.565  -2.709   2.357  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.935  -1.710   1.742  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.634  -0.535   3.971  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.463  -1.816   4.489  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.505  -2.115   3.847  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.744  -2.247   5.416  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.515  -4.264   4.730  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.632  -5.958   5.681  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.607  -5.747   5.174  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.577  -7.154   5.148  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.091  -7.100   7.153  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.399  -7.134   7.607  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.443  -5.016   8.066  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.841  -5.381   9.112  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.348  -3.686   6.356  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.489  -2.489   8.572  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.818  -3.006   8.920  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.135  -1.954   7.556  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.798  -3.875   1.961  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.443  -6.266   2.545  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.298  -5.723   1.299  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.252  -5.912   2.958  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.237   1.613   1.083  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.673   2.384  -4.152  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.807   2.437  -3.812  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.631   1.554  -2.304  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.038   0.532  -5.097  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.267  -0.025  -4.049  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.318  -0.892  -2.411  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.149  -1.725  -5.109  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.238  -2.610  -3.740  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.552   0.215  -4.222  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.312  -1.837  -3.084  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.672  -1.245  -1.537  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.027  -0.418  -2.297  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.399   6.522  -1.435  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.247   5.907  -2.629  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2   51    3    1                                                  
CONECT    3    2    4   55                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    8    4    7   56                                             
CONECT    7    6   57                                                       
CONECT    8   10    6   51    9                                             
CONECT    9    8   58                                                       
CONECT   10   11    8   42   59                                             
CONECT   11   12   10   60   61                                             
CONECT   12   40   13   11                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   62                                                       
CONECT   15   17   13   16                                                  
CONECT   16   15                                                            
CONECT   17   18   39   15                                                  
CONECT   18   17   19   63                                                  
CONECT   19   20   18   64                                                  
CONECT   20   19   37   21                                                  
CONECT   21   22   36   20   65                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   34   25   70                                             
CONECT   25   26   24                                                       
CONECT   26   27   33   25   71                                             
CONECT   27   28   26   72   73                                             
CONECT   28   29   27   74   75                                             
CONECT   29   28   31   30   76                                             
CONECT   30   29   77                                                       
CONECT   31   33   29   32   78                                             
CONECT   32   31   79   80   81                                             
CONECT   33   26   31                                                       
CONECT   34   24   36   35   82                                             
CONECT   35   34   83   84   85                                             
CONECT   36   34   21                                                       
CONECT   37   20   39   38                                                  
CONECT   38   37   86                                                       
CONECT   39   37   17   40                                                  
CONECT   40   39   12   41                                                  
CONECT   41   40                                                            
CONECT   42   10   43                                                       
CONECT   43   50   44   42   87                                             
CONECT   44   45   43   88   89                                             
CONECT   45   46   44   90   91                                             
CONECT   46   47   48   45   92                                             
CONECT   47   46   93   94                                                  
CONECT   48   49   50   46   95                                             
CONECT   49   48   96   97   98                                             
CONECT   50   43   48                                                       
CONECT   51    8    2   99  100                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   14                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   38                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
CONECT   96   49                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   51                                                            
CONECT  100   51                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  210    0
END

RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
    0.0628    8.5372   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    7.7473   -3.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    8.2400   -3.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    7.4683   -4.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    7.8916   -4.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    6.1983   -3.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6757    5.3778   -3.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    5.4377   -3.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8654    5.0914   -4.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    4.0866   -2.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8393    4.2625   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    2.9435   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    2.3795   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    2.9959   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    1.0563    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    0.6113    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.3178    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.9751    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -1.7004    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.1511    1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.9376    2.3942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4067   -1.6006    3.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -2.4345    4.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -3.9259    4.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5485   -4.6486    4.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241   -5.3217    5.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7665   -6.2236    5.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -6.5098    7.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -5.2087    7.9214 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8098   -5.4060    9.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -4.0008    7.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5407   -2.7984    8.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -4.4013    6.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -4.1397    2.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6002   -5.5970    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -3.3456    2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.1587    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.6837    1.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.8937    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    2.2681    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    2.8264    0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    3.4037   -2.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    2.1835   -3.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1925    1.6868   -3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    0.3601   -4.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.6550   -3.4070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6997   -1.8815   -4.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.0188   -3.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0857   -0.9386   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    1.1991   -2.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    6.3715   -2.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    9.5251   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    8.0069   -3.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    8.6852   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    9.2093   -4.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    6.5241   -2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    5.9549   -4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099    4.6384   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307    3.4812   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    4.8966   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    4.7857   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    2.3756   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.4282    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -2.7090    2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.7100    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -0.5349    3.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -1.8164    4.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -2.1155    3.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -2.2473    5.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -4.2638    4.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -5.9580    5.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -5.7470    5.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -7.1539    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -7.1004    7.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -7.1342    7.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431   -5.0160    8.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -5.3810    9.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -3.6862    6.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -2.4893    8.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -3.0055    8.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -1.9536    7.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -3.8750    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -6.2656    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -5.7235    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -5.9118    2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.6126    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    2.3837   -4.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    2.4372   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    1.5540   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5316   -5.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.0248   -4.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -0.8919   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -1.7250   -5.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.6104   -3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.2153   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -1.8375   -3.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.2451   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.4182   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    6.5218   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    5.9071   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 46 47  1  0
 20 37  1  0
 37 39  2  0
 29 28  1  0
 17 18  2  0
 18 19  1  0
 17 39  1  0
 28 27  1  0
 27 26  1  0
 26 33  1  0
 33 31  1  0
 17 15  1  0
 39 40  1  0
 40 12  1  0
 13 15  1  0
 13 12  2  0
 31 29  1  0
 26 25  1  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  6  8  1  0
 48 49  1  0
 43 50  1  0
 50 48  1  0
 48 46  1  0
 46 45  1  0
  6  4  1  0
  8 51  1  0
 51  2  1  0
  2  3  2  0
  3  4  1  0
 45 44  1  0
 37 38  1  0
 44 43  1  0
 15 16  2  0
 21 22  1  0
 40 41  2  0
 22 23  1  0
  4  5  2  0
 23 24  1  0
  2  1  1  0
 24 34  1  0
  8  9  1  6
 10 42  1  0
 34 36  1  0
  6  7  1  0
 36 21  1  0
 13 14  1  0
  6 56  1  1
 24 25  1  0
 10 59  1  6
 43 42  1  0
 29 30  1  0
 31 32  1  0
 21 20  1  0
 34 35  1  0
 43 87  1  6
 46 92  1  1
 47 93  1  0
 47 94  1  0
 44 88  1  0
 44 89  1  0
 48 95  1  6
 49 96  1  0
 49 97  1  0
 49 98  1  0
 45 90  1  0
 45 91  1  0
 30 77  1  0
 29 76  1  1
 26 71  1  6
 32 79  1  0
 32 80  1  0
 32 81  1  0
 31 78  1  6
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 21 65  1  6
 24 70  1  1
 35 83  1  0
 35 84  1  0
 35 85  1  0
 23 68  1  0
 23 69  1  0
 22 66  1  0
 22 67  1  0
 34 82  1  6
 19 64  1  0
 18 63  1  0
 11 60  1  0
 11 61  1  0
 51 99  1  0
 51100  1  0
  3 55  1  0
 38 86  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  9 58  1  0
  7 57  1  0
 14 62  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉NO₁₃

Average Mass

715.7930 Da

Monoisotopic Mass

715.32039 Da

IUPAC Name

3-[(2S)-2-{[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy}-2-[(1S,6S)-1,6-dihydroxy-3-methyl-5-oxocyclohex-3-en-1-yl]ethyl]-2,5-dihydroxy-6-[(2R,5S,6R)-5-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-1,4-dihydronaphthalene-1,4-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C2=C(O[H])C(=C([H])C([H])=C2C1=O)[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])[H])C([H])([H])C1([H])[H])[C@]1(O[H])C([H])([H])C(=C([H])C(=O)[C@@]1([H])O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H49NO13/c1-16-13-25(40)36(45)37(46,15-16)28(51-30-11-7-23(38)17(2)48-30)14-22-33(42)31-21(34(43)35(22)44)6-5-20(32(31)41)27-10-9-26(19(4)47-27)50-29-12-8-24(39)18(3)49-29/h5-6,13,17-19,23-24,26-30,36,39,41,44-46H,7-12,14-15,38H2,1-4H3/t17-,18+,19-,23+,24+,26+,27-,28+,29+,30+,36-,37-/m1/s1

InChI Key

VPEPLYDEQRQECK-MBQJFINXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Streptomyces sp. Acta 1362	JEOL database	Paululat, T., et al, Eur. J. Org. Chem. 2010, 2344

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	1.33	ALOGPS
logP	0.051	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.46	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	224.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	183.03 m³·mol⁻¹	ChemAxon
Polarizability	75.5 Å³	ChemAxon
Number of Rings	6	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

Paululat, T., et al. (2010). Paululat, T., et al, Eur. J. Org. Chem. 2010, 2344. Eur. J. Org. Chem..

Showing NP-Card for grecocycline C (NP0040080)

MOL for NP0040080 (grecocycline C)

3D MOL for NP0040080 (grecocycline C)

3D SDF for NP0040080 (grecocycline C)

3D-SDF for NP0040080 (grecocycline C)

PDB for NP0040080 (grecocycline C)

3D PDB for NP0040080 (grecocycline C)

SMILES for NP0040080 (grecocycline C)

INCHI for NP0040080 (grecocycline C)

Structure for NP0040080 (grecocycline C)

3D Structure for NP0040080 (grecocycline C)