NP-MRD: Showing NP-Card for SF2575 (NP0005755)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:54:54 UTC

Updated at

2021-07-15 16:52:53 UTC

NP-MRD ID

NP0005755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SF2575

Provided By

NPAtlas

Description

SF2575 is found in Streptomyces sp. SF2575. SF2575 was first documented in 1992 (PMID: 1577661). Based on a literature review very few articles have been published on SF 2575.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

 99104  0  0  0  0            999 V2000
   10.0777    3.4843    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882    2.5703    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    2.6487    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.6639   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.7440   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    1.8443   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.7643    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -0.0680   -0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5876   -1.5394   -0.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6185   -1.7463   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.2474   -0.6661 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2326   -2.1783    0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8790   -2.0352   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -2.1442   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.9905   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.7287   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.6254    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.7758    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -1.6774    2.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.5061    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.3811    2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.5140    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -1.3836    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -0.9310    2.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -1.8463    1.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1628   -3.1269    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -4.0823    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -1.6908    2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -2.7230    2.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -0.4452    2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -0.1986    3.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990   -1.3054    4.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    0.9698    3.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.6320    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    1.6694    2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    0.5218    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4702    1.1834   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    2.2912   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.6457   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370    2.9193   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234    2.3702   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6125    2.8583   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3958    3.9456   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1688    4.5128   -3.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574    4.0012   -2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    4.5828   -2.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -0.9186    0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4608   -1.1316   -0.9795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1454   -1.7619   -0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0752   -1.4428   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3979   -2.2390   -2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.0622   -1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    0.3808   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -1.1221    1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.0310    0.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7470    1.2282    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486    3.6214    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409    4.4872    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    3.1275    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    1.8158    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9614    3.6263   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901    3.5059   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2088    4.7079   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.2014   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   -1.8909    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -2.7132   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.2858   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -1.7437   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -3.0928    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.3500   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -2.0758   -3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.5198    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.5622    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -5.0535    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -4.2500    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -3.9248    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205   -3.3337    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2781   -1.6991    3.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -1.7857    5.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.9912    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626    1.5198   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    2.3810   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2492    4.3457   -3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561    5.3656   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    4.3587   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847   -1.1591   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.1329   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -1.7221   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -2.8837   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.3146   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.9137   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -2.0385   -3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.2639   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.0489   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.4813   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.1555   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    1.1825    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    1.3106    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.1509    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  6  0  0  0
 52 53  1  0  0  0  0
 12 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55  8  1  0  0  0  0
 18 13  1  0  0  0  0
 49 22  1  0  0  0  0
 50 16  1  0  0  0  0
 47 25  1  0  0  0  0
 45 40  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  8 64  1  6  0  0  0
  9 65  1  1  0  0  0
 10 66  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  1  0  0  0
 14 70  1  0  0  0  0
 15 71  1  0  0  0  0
 19 72  1  0  0  0  0
 21 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 29 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 36 80  1  1  0  0  0
 41 81  1  0  0  0  0
 42 82  1  0  0  0  0
 43 83  1  0  0  0  0
 44 84  1  0  0  0  0
 46 85  1  0  0  0  0
 47 86  1  6  0  0  0
 48 87  1  0  0  0  0
 48 88  1  0  0  0  0
 49 89  1  1  0  0  0
 51 90  1  0  0  0  0
 51 91  1  0  0  0  0
 51 92  1  0  0  0  0
 53 93  1  0  0  0  0
 53 94  1  0  0  0  0
 53 95  1  0  0  0  0
 55 96  1  6  0  0  0
 56 97  1  0  0  0  0
 56 98  1  0  0  0  0
 56 99  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   10.0777    3.4843    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882    2.5703    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    2.6487    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.6639   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.7440   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    1.8443   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.7643    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -0.0680   -0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5876   -1.5394   -0.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6185   -1.7463   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.2474   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -2.1783    0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8790   -2.0352   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -2.1442   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.9905   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.7287   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.6254    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.7758    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -1.6774    2.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.5061    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.3811    2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.5140    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -1.3836    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -0.9310    2.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -1.8463    1.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1628   -3.1269    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -4.0823    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -1.6908    2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -2.7230    2.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -0.4452    2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -0.1986    3.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990   -1.3054    4.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    0.9698    3.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.6320    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    1.6694    2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    0.5218    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4702    1.1834   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    2.2912   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.6457   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370    2.9193   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234    2.3702   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6125    2.8583   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3958    3.9456   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1688    4.5128   -3.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574    4.0012   -2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    4.5828   -2.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -0.9186    0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4608   -1.1316   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -1.7619   -0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0752   -1.4428   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3979   -2.2390   -2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.0622   -1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    0.3808   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -1.1221    1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.0310    0.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7470    1.2282    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486    3.6214    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409    4.4872    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    3.1275    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    1.8158    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9614    3.6263   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901    3.5059   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2088    4.7079   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.2014   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   -1.8909    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -2.7132   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.2858   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -1.7437   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -3.0928    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.3500   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -2.0758   -3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.5198    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.5622    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -5.0535    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -4.2500    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -3.9248    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205   -3.3337    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2781   -1.6991    3.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -1.7857    5.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.9912    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626    1.5198   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    2.3810   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2492    4.3457   -3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561    5.3656   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    4.3587   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847   -1.1591   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.1329   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -1.7221   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -2.8837   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.3146   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.9137   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -2.0385   -3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.2639   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.0489   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.4813   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.1555   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    1.1825    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    1.3106    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.1509    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 36 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  6
 52 53  1  0
 12 54  1  0
 54 55  1  0
 55 56  1  0
 55  8  1  0
 18 13  1  0
 49 22  1  0
 50 16  1  0
 47 25  1  0
 45 40  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  4 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  6
  9 65  1  1
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  1
 14 70  1  0
 15 71  1  0
 19 72  1  0
 21 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 32 78  1  0
 32 79  1  0
 36 80  1  1
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 46 85  1  0
 47 86  1  6
 48 87  1  0
 48 88  1  0
 49 89  1  1
 51 90  1  0
 51 91  1  0
 51 92  1  0
 53 93  1  0
 53 94  1  0
 53 95  1  0
 55 96  1  6
 56 97  1  0
 56 98  1  0
 56 99  1  0
M  END


  Mrv1652307012118043D          

 99104  0  0  0  0            999 V2000
   10.0777    3.4843    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882    2.5703    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    2.6487    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.6639   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.7440   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    1.8443   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.7643    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -0.0680   -0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5876   -1.5394   -0.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6185   -1.7463   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.2474   -0.6661 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2326   -2.1783    0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8790   -2.0352   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -2.1442   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.9905   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.7287   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.6254    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.7758    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -1.6774    2.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.5061    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.3811    2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.5140    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -1.3836    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -0.9310    2.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -1.8463    1.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1628   -3.1269    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -4.0823    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -1.6908    2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -2.7230    2.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -0.4452    2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -0.1986    3.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990   -1.3054    4.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    0.9698    3.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.6320    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    1.6694    2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    0.5218    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4702    1.1834   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    2.2912   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.6457   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370    2.9193   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234    2.3702   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6125    2.8583   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3958    3.9456   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1688    4.5128   -3.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574    4.0012   -2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    4.5828   -2.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -0.9186    0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4608   -1.1316   -0.9795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1454   -1.7619   -0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0752   -1.4428   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3979   -2.2390   -2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.0622   -1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    0.3808   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -1.1221    1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.0310    0.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7470    1.2282    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486    3.6214    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409    4.4872    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    3.1275    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    1.8158    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9614    3.6263   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901    3.5059   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2088    4.7079   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.2014   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   -1.8909    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -2.7132   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.2858   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -1.7437   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -3.0928    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.3500   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -2.0758   -3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.5198    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.5622    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -5.0535    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -4.2500    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -3.9248    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205   -3.3337    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2781   -1.6991    3.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -1.7857    5.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.9912    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626    1.5198   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    2.3810   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2492    4.3457   -3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561    5.3656   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    4.3587   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847   -1.1591   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.1329   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -1.7221   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -2.8837   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.3146   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.9137   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -2.0385   -3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.2639   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.0489   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.4813   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.1555   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    1.1825    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    1.3106    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.1509    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  6  0  0  0
 52 53  1  0  0  0  0
 12 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55  8  1  0  0  0  0
 18 13  1  0  0  0  0
 49 22  1  0  0  0  0
 50 16  1  0  0  0  0
 47 25  1  0  0  0  0
 45 40  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  8 64  1  6  0  0  0
  9 65  1  1  0  0  0
 10 66  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  1  0  0  0
 14 70  1  0  0  0  0
 15 71  1  0  0  0  0
 19 72  1  0  0  0  0
 21 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 29 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 36 80  1  1  0  0  0
 41 81  1  0  0  0  0
 42 82  1  0  0  0  0
 43 83  1  0  0  0  0
 44 84  1  0  0  0  0
 46 85  1  0  0  0  0
 47 86  1  6  0  0  0
 48 87  1  0  0  0  0
 48 88  1  0  0  0  0
 49 89  1  1  0  0  0
 51 90  1  0  0  0  0
 51 91  1  0  0  0  0
 51 92  1  0  0  0  0
 53 93  1  0  0  0  0
 53 94  1  0  0  0  0
 53 95  1  0  0  0  0
 55 96  1  6  0  0  0
 56 97  1  0  0  0  0
 56 98  1  0  0  0  0
 56 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)O[C@@]1([H])C(=O)C(C(=O)N([H])[H])=C(O[H])[C@]2(OC([H])([H])[H])C(=O)C3=C(O[H])C4=C(O[H])C(=C([H])C([H])=C4[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]12[H])[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H43NO15/c1-7-16(2)37(50)55-32-17(3)54-25(15-24(32)43)19-12-13-20-26(29(19)44)30(45)27-21(39(20,4)52-5)14-22-33(56-38(51)18-10-8-9-11-23(18)42)31(46)28(36(41)49)35(48)40(22,53-6)34(27)47/h7-13,17,21-22,24-25,32-33,42-45,48H,14-15H2,1-6H3,(H2,41,49)/b16-7+/t17-,21+,22+,24+,25+,32+,33+,39-,40+/m0/s1

> <INCHI_KEY>
WYRYRHFKSQKGHJ-FRKPEAEDSA-N

> <FORMULA>
C40H43NO15

> <MOLECULAR_WEIGHT>
777.776

> <EXACT_MASS>
777.263269689

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
80.07590114010368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aS,11R,11aR,12aR)-3-carbamoyl-4,6,7-trihydroxy-8-[(2R,4R,5S,6S)-4-hydroxy-6-methyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]-4a,11-dimethoxy-11-methyl-2,5-dioxo-1,2,4a,5,11,11a,12,12a-octahydrotetracen-1-yl 2-hydroxybenzoate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.510697977000001

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.4589600262259745

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.231390664050657

> <JCHEM_PKA_STRONGEST_BASIC>
-1.483887469622426

> <JCHEM_POLAR_SURFACE_AREA>
258.66999999999996

> <JCHEM_REFRACTIVITY>
197.90569999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,11R,11aR,12aR)-3-carbamoyl-4,6,7-trihydroxy-8-[(2R,4R,5S,6S)-4-hydroxy-6-methyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]-4a,11-dimethoxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl 2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   10.0777    3.4843    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882    2.5703    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    2.6487    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.6639   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.7440   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    1.8443   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.7643    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -0.0680   -0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5876   -1.5394   -0.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6185   -1.7463   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.2474   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -2.1783    0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8790   -2.0352   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -2.1442   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.9905   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.7287   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.6254    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.7758    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -1.6774    2.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.5061    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.3811    2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.5140    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -1.3836    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -0.9310    2.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -1.8463    1.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1628   -3.1269    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -4.0823    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -1.6908    2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -2.7230    2.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -0.4452    2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -0.1986    3.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990   -1.3054    4.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    0.9698    3.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.6320    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    1.6694    2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    0.5218    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4702    1.1834   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    2.2912   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.6457   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370    2.9193   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234    2.3702   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6125    2.8583   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3958    3.9456   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1688    4.5128   -3.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574    4.0012   -2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    4.5828   -2.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -0.9186    0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4608   -1.1316   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -1.7619   -0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0752   -1.4428   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3979   -2.2390   -2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.0622   -1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    0.3808   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -1.1221    1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.0310    0.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7470    1.2282    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486    3.6214    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409    4.4872    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    3.1275    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    1.8158    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9614    3.6263   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901    3.5059   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2088    4.7079   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.2014   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   -1.8909    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -2.7132   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.2858   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -1.7437   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -3.0928    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.3500   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -2.0758   -3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.5198    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.5622    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -5.0535    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -4.2500    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -3.9248    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205   -3.3337    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2781   -1.6991    3.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -1.7857    5.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.9912    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626    1.5198   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    2.3810   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2492    4.3457   -3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561    5.3656   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    4.3587   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847   -1.1591   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.1329   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -1.7221   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -2.8837   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.3146   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.9137   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -2.0385   -3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.2639   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.0489   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.4813   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.1555   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    1.1825    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    1.3106    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.1509    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 36 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  6
 52 53  1  0
 12 54  1  0
 54 55  1  0
 55 56  1  0
 55  8  1  0
 18 13  1  0
 49 22  1  0
 50 16  1  0
 47 25  1  0
 45 40  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  4 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  6
  9 65  1  1
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  1
 14 70  1  0
 15 71  1  0
 19 72  1  0
 21 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 32 78  1  0
 32 79  1  0
 36 80  1  1
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 46 85  1  0
 47 86  1  6
 48 87  1  0
 48 88  1  0
 49 89  1  1
 51 90  1  0
 51 91  1  0
 51 92  1  0
 53 93  1  0
 53 94  1  0
 53 95  1  0
 55 96  1  6
 56 97  1  0
 56 98  1  0
 56 99  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.078   3.484   2.189  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.088   2.570   1.613  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.766   2.649   0.344  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.405   3.664  -0.508  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.787   1.744  -0.205  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.497   1.844  -1.436  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.137   0.764   0.534  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.198  -0.068  -0.090  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.588  -1.539  -0.076  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.619  -1.746  -0.975  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.347  -2.247  -0.666  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.233  -2.178   0.299  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.879  -2.035  -0.253  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.607  -2.144  -1.582  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.305  -1.990  -1.976  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.277  -1.729  -1.043  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.556  -1.625   0.296  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.872  -1.776   0.711  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.201  -1.677   2.017  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.538  -1.506   1.254  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.297  -1.381   2.613  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.803  -1.514   0.845  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.881  -1.384   1.813  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.692  -0.931   2.947  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.229  -1.846   1.309  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.163  -3.127   0.822  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.715  -4.082   1.718  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.300  -1.691   2.275  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.994  -2.723   2.883  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.674  -0.445   2.630  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.736  -0.199   3.591  0.00  0.00           C+0
HETATM   32  N   UNK     0      -7.399  -1.305   4.173  0.00  0.00           N+0
HETATM   33  O   UNK     0      -7.039   0.970   3.881  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.949   0.632   1.972  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.707   1.669   2.641  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.500   0.522   0.547  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.470   1.183  -0.239  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.170   2.291  -1.057  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.980   2.646  -1.035  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.237   2.919  -1.841  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.523   2.370  -1.732  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.613   2.858  -2.409  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.396   3.946  -3.232  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.169   4.513  -3.371  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.057   4.001  -2.669  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.832   4.583  -2.821  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.456  -0.919   0.099  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.461  -1.132  -0.980  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.145  -1.762  -0.562  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.075  -1.443  -1.559  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.398  -2.239  -2.813  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.228  -0.062  -1.862  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.340   0.381  -2.799  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.452  -1.122   1.182  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.818   0.031   0.490  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.747   1.228   1.400  0.00  0.00           C+0
HETATM   57  H   UNK     0       9.849   3.621   3.265  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.941   4.487   1.726  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.117   3.127   2.114  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.621   1.816   2.264  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.961   3.626  -1.543  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.490   3.506  -0.662  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.209   4.708  -0.166  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.103   0.201  -1.183  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.798  -1.891   0.947  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.771  -2.713  -1.040  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.651  -3.286  -0.858  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.201  -1.744  -1.624  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.191  -3.093   0.970  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.416  -2.350  -2.280  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.097  -2.076  -3.023  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.817  -1.520   2.874  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.398  -0.562   3.163  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.732  -5.053   1.136  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.326  -4.250   2.597  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.638  -3.925   1.937  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.521  -3.334   2.252  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.278  -1.699   3.744  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.055  -1.786   5.051  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.499   0.991   0.417  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.663   1.520  -1.081  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.566   2.381  -2.271  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.249   4.346  -3.776  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.956   5.366  -4.005  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.971   4.359  -2.416  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.485  -1.159  -0.306  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.200  -0.133  -1.427  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.887  -1.722  -1.817  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.338  -2.884  -0.718  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.474  -3.315  -2.569  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.426  -1.914  -3.148  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.753  -2.038  -3.666  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.695   0.264  -2.450  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.475  -0.049  -3.823  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.580   1.481  -2.961  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.029   0.156  -0.308  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.593   1.183   2.111  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.760   1.311   1.901  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.868   2.151   0.805  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   61   62   63                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   55   64                                             
CONECT    9    8   10   11   65                                             
CONECT   10    9   66                                                       
CONECT   11    9   12   67   68                                             
CONECT   12   11   13   54   69                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15   70                                                  
CONECT   15   14   16   71                                                  
CONECT   16   15   17   50                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   72                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20   73                                                       
CONECT   22   20   23   49                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28   47                                             
CONECT   26   25   27                                                       
CONECT   27   26   74   75   76                                             
CONECT   28   25   29   30                                                  
CONECT   29   28   77                                                       
CONECT   30   28   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   78   79                                                  
CONECT   33   31                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   47   80                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42   81                                                  
CONECT   42   41   43   82                                                  
CONECT   43   42   44   83                                                  
CONECT   44   43   45   84                                                  
CONECT   45   44   46   40                                                  
CONECT   46   45   85                                                       
CONECT   47   36   48   25   86                                             
CONECT   48   47   49   87   88                                             
CONECT   49   48   50   22   89                                             
CONECT   50   49   51   52   16                                             
CONECT   51   50   90   91   92                                             
CONECT   52   50   53                                                       
CONECT   53   52   93   94   95                                             
CONECT   54   12   55                                                       
CONECT   55   54   56    8   96                                             
CONECT   56   55   97   98   99                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   19                                                            
CONECT   73   21                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   29                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   36                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   46                                                            
CONECT   86   47                                                            
CONECT   87   48                                                            
CONECT   88   48                                                            
CONECT   89   49                                                            
CONECT   90   51                                                            
CONECT   91   51                                                            
CONECT   92   51                                                            
CONECT   93   53                                                            
CONECT   94   53                                                            
CONECT   95   53                                                            
CONECT   96   55                                                            
CONECT   97   56                                                            
CONECT   98   56                                                            
CONECT   99   56                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
   10.0777    3.4843    2.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0882    2.5703    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    2.6487    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4053    3.6639   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    1.7440   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    1.8443   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.7643    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -0.0680   -0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5876   -1.5394   -0.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6185   -1.7463   -0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.2474   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -2.1783    0.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8790   -2.0352   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072   -2.1442   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.9905   -1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -1.7287   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -1.6254    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -1.7758    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -1.6774    2.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.5061    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.3811    2.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.5140    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -1.3836    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -0.9310    2.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289   -1.8463    1.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1628   -3.1269    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -4.0823    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -1.6908    2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -2.7230    2.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -0.4452    2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -0.1986    3.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990   -1.3054    4.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    0.9698    3.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.6320    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    1.6694    2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    0.5218    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4702    1.1834   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    2.2912   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.6457   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2370    2.9193   -1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234    2.3702   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6125    2.8583   -2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3958    3.9456   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1688    4.5128   -3.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574    4.0012   -2.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    4.5828   -2.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -0.9186    0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4608   -1.1316   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -1.7619   -0.5620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0752   -1.4428   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3979   -2.2390   -2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.0622   -1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    0.3808   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -1.1221    1.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.0310    0.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7470    1.2282    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486    3.6214    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409    4.4872    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    3.1275    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    1.8158    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9614    3.6263   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4901    3.5059   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2088    4.7079   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    0.2014   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7982   -1.8909    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -2.7132   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.2858   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -1.7437   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -3.0928    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.3500   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -2.0758   -3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.5198    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.5622    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -5.0535    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -4.2500    2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378   -3.9248    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5205   -3.3337    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2781   -1.6991    3.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -1.7857    5.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.9912    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626    1.5198   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    2.3810   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2492    4.3457   -3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561    5.3656   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    4.3587   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4847   -1.1591   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -0.1329   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -1.7221   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -2.8837   -0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -3.3146   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.9137   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -2.0385   -3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.2639   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.0489   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800    1.4813   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.1555   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    1.1825    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    1.3106    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.1509    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 36 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  6
 52 53  1  0
 12 54  1  0
 54 55  1  0
 55 56  1  0
 55  8  1  0
 18 13  1  0
 49 22  1  0
 50 16  1  0
 47 25  1  0
 45 40  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  4 61  1  0
  4 62  1  0
  4 63  1  0
  8 64  1  6
  9 65  1  1
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  1
 14 70  1  0
 15 71  1  0
 19 72  1  0
 21 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 32 78  1  0
 32 79  1  0
 36 80  1  1
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 46 85  1  0
 47 86  1  6
 48 87  1  0
 48 88  1  0
 49 89  1  1
 51 90  1  0
 51 91  1  0
 51 92  1  0
 53 93  1  0
 53 94  1  0
 53 95  1  0
 55 96  1  6
 56 97  1  0
 56 98  1  0
 56 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,10,11-Trihydroxy-9-(4-hydroxy-6-methyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl)-4-(2-hydroxybenzoyloxy)-6,12a-dimethoxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidate	Generator

Chemical Formula

C₄₀H₄₃NO₁₅

Average Mass

777.7760 Da

Monoisotopic Mass

777.26327 Da

IUPAC Name

(1R,4aS,11R,11aR,12aR)-3-carbamoyl-4,6,7-trihydroxy-8-[(2R,4R,5S,6S)-4-hydroxy-6-methyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]-4a,11-dimethoxy-11-methyl-2,5-dioxo-1,2,4a,5,11,11a,12,12a-octahydrotetracen-1-yl 2-hydroxybenzoate

Traditional Name

(1R,4aS,11R,11aR,12aR)-3-carbamoyl-4,6,7-trihydroxy-8-[(2R,4R,5S,6S)-4-hydroxy-6-methyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}oxan-2-yl]-4a,11-dimethoxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl 2-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC1(C)C2CC3C(OC(=O)C4=CC=CC=C4O)C(=O)C(C(N)=O)=C(O)C3(OC)C(=O)C2=C(O)C2=C1C=CC(C1CC(O)C(OC(=O)C(\C)=C\C)C(C)O1)=C2O

InChI Identifier

InChI=1S/C40H43NO15/c1-7-16(2)37(50)55-32-17(3)54-25(15-24(32)43)19-12-13-20-26(29(19)44)30(45)27-21(39(20,4)52-5)14-22-33(56-38(51)18-10-8-9-11-23(18)42)31(46)28(36(41)49)35(48)40(22,53-6)34(27)47/h7-13,17,21-22,24-25,32-33,42-45,48H,14-15H2,1-6H3,(H2,41,49)/b16-7+

InChI Key

WYRYRHFKSQKGHJ-FRKPEAEDSA-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
Streptomyces sp. SF2575	NPAtlas	1577661

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	2.49	ALOGPS
logP	3.51	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	258.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	197.91 m³·mol⁻¹	ChemAxon
Polarizability	80.08 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

NPAtlas ID

NPA020435

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017247

Chemspider ID

78444440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54702959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hatsu M, Sasaki T, Gomi S, Kodama Y, Sezaki M, Inouye S, Kondo S: A new tetracycline antibiotic with antitumor activity. II. The structural elucidation of SF2575. J Antibiot (Tokyo). 1992 Mar;45(3):325-30. doi: 10.7164/antibiotics.45.325. [PubMed:1577661 ]

Showing NP-Card for SF2575 (NP0005755)

MOL for NP0005755 (SF2575)

3D MOL for NP0005755 (SF2575)

3D SDF for NP0005755 (SF2575)

3D-SDF for NP0005755 (SF2575)

PDB for NP0005755 (SF2575)

3D PDB for NP0005755 (SF2575)

SMILES for NP0005755 (SF2575)

INCHI for NP0005755 (SF2575)

Structure for NP0005755 (SF2575)

3D Structure for NP0005755 (SF2575)