NP-MRD: Showing NP-Card for Landomycin P (NP0009669)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:16:10 UTC

Updated at

2021-07-15 17:03:55 UTC

NP-MRD ID

NP0009669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Landomycin P

Provided By

NPAtlas

Description

Landomycin P is found in Streptomyces and Streptomyces cyanogenus. Based on a literature review a small amount of articles have been published on Landomycin P.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

 91 97  0  0  0  0            999 V2000
   13.1244   -1.8925   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575   -1.5479   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1281   -0.9063   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685   -0.5628   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3633    0.0792   -2.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   -0.8875   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936   -0.5666   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -0.9191    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294   -1.5659    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -1.8755    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4701   -1.5517    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8143   -1.8659    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -0.5912    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -0.9259    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.0859   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.3830   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.1088    0.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -0.1810    1.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2581    1.0203    2.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0876    1.6815    1.5234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4116    2.4277    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.6409    1.1296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1967    0.9916    1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    1.1889    0.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3722    0.3855    0.9046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4090    0.6256   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7009    0.6092    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -0.4334   -0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8205   -1.4490    0.9583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0354   -0.9162    1.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1604   -0.8188    0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8107   -2.0689    0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6409   -0.6173   -0.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5500   -1.8933   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4791    0.0980   -0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.8900   -0.8903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0460    1.6171   -2.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    2.8371   -0.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7923    4.2443   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    2.5499    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -0.6945    1.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4447   -1.7564    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.9704    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.0547   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3778   -2.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.0710   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689    0.4217   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    0.1068   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983    0.4555   -2.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287   -2.8608    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213   -1.1303    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5844   -1.8202   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7612   -0.6392   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.3048   -3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -1.8059    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -2.3898    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -2.3854    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.8264    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.6944    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.7396    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    2.3429    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    3.1503    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.6000    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.9741   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    0.7054    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -0.6948    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.2148   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953   -0.9796   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867   -1.5298    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517   -2.4164    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2898   -1.5752    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143    0.1157    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9082   -0.0556    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7101   -1.9997    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4146    0.0070   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0294   -2.7631   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4944   -2.0795   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1179   -1.8341   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426    2.4535   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    2.0545   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    2.8818   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    4.4622    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    4.9826   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    4.2407   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.7526    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -2.6703    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.9509    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.3740    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    1.3008   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    1.9002   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    1.3435   -3.5556 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
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 12  2  1  0  0  0  0
 47 15  1  0  0  0  0
 11  6  1  0  0  0  0
 43 18  1  0  0  0  0
 48  7  1  0  0  0  0
 40 24  1  0  0  0  0
 35 28  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  0  0  0  0
  5 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 12 57  1  0  0  0  0
 18 58  1  1  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  1  0  0  0
 21 62  1  0  0  0  0
 22 63  1  6  0  0  0
 24 64  1  6  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  6  0  0  0
 28 68  1  6  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  1  0  0  0
 32 74  1  0  0  0  0
 33 75  1  6  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 36 79  1  6  0  0  0
 37 80  1  0  0  0  0
 38 81  1  6  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 41 85  1  1  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 44 89  1  0  0  0  0
 45 90  1  0  0  0  0
 46 91  1  0  0  0  0
M  END

     RDKit          3D

 91 97  0  0  0  0  0  0  0  0999 V2000
   13.1244   -1.8925   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575   -1.5479   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1281   -0.9063   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685   -0.5628   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3633    0.0792   -2.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   -0.8875   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936   -0.5666   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -0.9191    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294   -1.5659    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -1.8755    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4701   -1.5517    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8143   -1.8659    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -0.5912    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -0.9259    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.0859   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.3830   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.1088    0.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -0.1810    1.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2581    1.0203    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    1.6815    1.5234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4116    2.4277    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.6409    1.1296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1967    0.9916    1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    1.1889    0.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3722    0.3855    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090    0.6256   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7009    0.6092    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -0.4334   -0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8205   -1.4490    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0354   -0.9162    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1604   -0.8188    0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8107   -2.0689    0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6409   -0.6173   -0.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5500   -1.8933   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4791    0.0980   -0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.8900   -0.8903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0460    1.6171   -2.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    2.8371   -0.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7923    4.2443   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    2.5499    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -0.6945    1.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4447   -1.7564    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.9704    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.0547   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3778   -2.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.0710   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689    0.4217   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    0.1068   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983    0.4555   -2.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287   -2.8608    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213   -1.1303    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5844   -1.8202   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7612   -0.6392   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.3048   -3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -1.8059    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -2.3898    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -2.3854    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.8264    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.6944    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.7396    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    2.3429    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    3.1503    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.6000    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.9741   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    0.7054    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -0.6948    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.2148   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953   -0.9796   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867   -1.5298    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517   -2.4164    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2898   -1.5752    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143    0.1157    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9082   -0.0556    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7101   -1.9997    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4146    0.0070   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0294   -2.7631   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4944   -2.0795   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1179   -1.8341   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426    2.4535   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    2.0545   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    2.8818   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    4.4622    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    4.9826   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    4.2407   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.7526    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -2.6703    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.9509    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.3740    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    1.3008   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    1.9002   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    1.3435   -3.5556 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 22 41  1  0
 41 42  1  0
 41 43  1  0
 16 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 12  2  1  0
 47 15  1  0
 11  6  1  0
 43 18  1  0
 48  7  1  0
 40 24  1  0
 35 28  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  5 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  0
 18 58  1  1
 19 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 22 63  1  6
 24 64  1  6
 25 65  1  0
 25 66  1  0
 26 67  1  6
 28 68  1  6
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  1
 32 74  1  0
 33 75  1  6
 34 76  1  0
 34 77  1  0
 34 78  1  0
 36 79  1  6
 37 80  1  0
 38 81  1  6
 39 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  1
 42 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 45 90  1  0
 46 91  1  0
M  END


  Mrv1652307012120333D          

 91 97  0  0  0  0            999 V2000
   13.1244   -1.8925   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575   -1.5479   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1281   -0.9063   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685   -0.5628   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3633    0.0792   -2.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   -0.8875   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936   -0.5666   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -0.9191    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294   -1.5659    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -1.8755    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4701   -1.5517    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8143   -1.8659    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -0.5912    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -0.9259    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.0859   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.3830   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.1088    0.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -0.1810    1.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2581    1.0203    2.2118 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0876    1.6815    1.5234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4116    2.4277    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.6409    1.1296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1967    0.9916    1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    1.1889    0.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3722    0.3855    0.9046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4090    0.6256   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7009    0.6092    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -0.4334   -0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8205   -1.4490    0.9583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0354   -0.9162    1.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1604   -0.8188    0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8107   -2.0689    0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6409   -0.6173   -0.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5500   -1.8933   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4791    0.0980   -0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.8900   -0.8903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0460    1.6171   -2.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    2.8371   -0.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7923    4.2443   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    2.5499    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -0.6945    1.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4447   -1.7564    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.9704    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.0547   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3778   -2.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.0710   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689    0.4217   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    0.1068   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983    0.4555   -2.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287   -2.8608    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213   -1.1303    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5844   -1.8202   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7612   -0.6392   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.3048   -3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -1.8059    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -2.3898    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -2.3854    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.8264    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.6944    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.7396    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    2.3429    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    3.1503    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.6000    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.9741   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    0.7054    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -0.6948    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.2148   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953   -0.9796   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867   -1.5298    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517   -2.4164    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2898   -1.5752    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143    0.1157    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9082   -0.0556    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7101   -1.9997    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4146    0.0070   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0294   -2.7631   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4944   -2.0795   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1179   -1.8341   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426    2.4535   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    2.0545   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    2.8818   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    4.4622    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    4.9826   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    4.2407   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.7526    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -2.6703    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.9509    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.3740    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    1.3008   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    1.9002   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    1.3435   -3.5556 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
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 16 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 12  2  1  0  0  0  0
 47 15  1  0  0  0  0
 11  6  1  0  0  0  0
 43 18  1  0  0  0  0
 48  7  1  0  0  0  0
 40 24  1  0  0  0  0
 35 28  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  0  0  0  0
  5 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 12 57  1  0  0  0  0
 18 58  1  1  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  1  0  0  0
 21 62  1  0  0  0  0
 22 63  1  6  0  0  0
 24 64  1  6  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  6  0  0  0
 28 68  1  6  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  1  0  0  0
 32 74  1  0  0  0  0
 33 75  1  6  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 36 79  1  6  0  0  0
 37 80  1  0  0  0  0
 38 81  1  6  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 41 85  1  1  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 44 89  1  0  0  0  0
 45 90  1  0  0  0  0
 46 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(C([H])=C([H])C3=C2C(=O)C2=C([H])C([H])=C([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C6([H])[H])C5([H])[H])[C@]([H])(O[H])C4([H])[H])=C2C3=O)=C([H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O12/c1-16-12-20-8-9-22-33(31(20)24(39)13-16)36(43)21-6-5-7-26(32(21)35(22)42)47-29-14-25(40)37(19(4)46-29)49-30-15-27(34(41)18(3)45-30)48-28-11-10-23(38)17(2)44-28/h5-9,12-13,17-19,23,25,27-30,34,37-41H,10-11,14-15H2,1-4H3/t17-,18+,19+,23-,25+,27+,28-,29-,30-,34+,37+/m0/s1

> <INCHI_KEY>
DCHBHHSDCGPCLJ-UWDQYKJQSA-N

> <FORMULA>
C37H42O12

> <MOLECULAR_WEIGHT>
678.731

> <EXACT_MASS>
678.267626792

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
73.85087746219966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-8-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dihydrotetraphene-7,12-dione

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.556031046666664

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.099342889104399

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.82619899946085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508467822767194

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
173.61810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-8-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 97  0  0  0  0  0  0  0  0999 V2000
   13.1244   -1.8925   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575   -1.5479   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1281   -0.9063   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685   -0.5628   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3633    0.0792   -2.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   -0.8875   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936   -0.5666   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -0.9191    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294   -1.5659    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -1.8755    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4701   -1.5517    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8143   -1.8659    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -0.5912    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -0.9259    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.0859   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.3830   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.1088    0.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -0.1810    1.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2581    1.0203    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    1.6815    1.5234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4116    2.4277    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.6409    1.1296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1967    0.9916    1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    1.1889    0.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3722    0.3855    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090    0.6256   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7009    0.6092    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -0.4334   -0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8205   -1.4490    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0354   -0.9162    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1604   -0.8188    0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8107   -2.0689    0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6409   -0.6173   -0.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5500   -1.8933   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4791    0.0980   -0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.8900   -0.8903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0460    1.6171   -2.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    2.8371   -0.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7923    4.2443   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    2.5499    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -0.6945    1.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4447   -1.7564    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.9704    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.0547   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3778   -2.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.0710   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689    0.4217   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    0.1068   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983    0.4555   -2.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287   -2.8608    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213   -1.1303    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5844   -1.8202   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7612   -0.6392   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.3048   -3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -1.8059    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -2.3898    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -2.3854    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.8264    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.6944    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.7396    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    2.3429    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    3.1503    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.6000    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.9741   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    0.7054    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -0.6948    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.2148   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953   -0.9796   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867   -1.5298    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517   -2.4164    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2898   -1.5752    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143    0.1157    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9082   -0.0556    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7101   -1.9997    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4146    0.0070   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0294   -2.7631   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4944   -2.0795   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1179   -1.8341   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426    2.4535   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    2.0545   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    2.8818   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    4.4622    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    4.9826   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    4.2407   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.7526    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -2.6703    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.9509    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.3740    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    1.3008   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    1.9002   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    1.3435   -3.5556 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 22 41  1  0
 41 42  1  0
 41 43  1  0
 16 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 12  2  1  0
 47 15  1  0
 11  6  1  0
 43 18  1  0
 48  7  1  0
 40 24  1  0
 35 28  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  5 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  0
 18 58  1  1
 19 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 22 63  1  6
 24 64  1  6
 25 65  1  0
 25 66  1  0
 26 67  1  6
 28 68  1  6
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  1
 32 74  1  0
 33 75  1  6
 34 76  1  0
 34 77  1  0
 34 78  1  0
 36 79  1  6
 37 80  1  0
 38 81  1  6
 39 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  1
 42 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 45 90  1  0
 46 91  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      13.124  -1.893  -0.318  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.658  -1.548  -0.366  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.128  -0.906  -1.445  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.768  -0.563  -1.540  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.363   0.079  -2.673  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.948  -0.888  -0.506  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.594  -0.567  -0.539  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.794  -0.919   0.564  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.329  -1.566   1.652  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.652  -1.876   1.675  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.470  -1.552   0.623  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.814  -1.866   0.665  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.368  -0.591   0.555  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.684  -0.926   1.571  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.779   0.086  -0.573  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.401   0.383  -0.526  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.604   0.109   0.433  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.796  -0.181   1.430  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.258   1.020   2.212  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.088   1.682   1.523  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.412   2.428   0.425  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.958   0.641   1.130  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.197   0.992   1.624  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.149   1.189   0.640  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.372   0.386   0.905  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.409   0.626  -0.154  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.701   0.609   0.439  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.411  -0.433  -0.085  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.821  -1.449   0.958  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.035  -0.916   1.677  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.160  -0.819   0.663  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.811  -2.069   0.683  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.641  -0.617  -0.733  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.550  -1.893  -1.530  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.479   0.098  -0.797  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.256   1.890  -0.890  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.046   1.617  -2.277  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.194   2.837  -0.481  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.792   4.244  -0.386  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.561   2.550   0.709  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.479  -0.695   1.600  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.445  -1.756   1.138  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.729  -0.970   0.965  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.845   1.055  -1.649  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.638   1.378  -2.695  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.983   1.071  -2.703  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.569   0.422  -1.642  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.012   0.107  -1.664  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.598   0.456  -2.663  0.00  0.00           O+0
HETATM   50  H   UNK     0      13.229  -2.861   0.195  0.00  0.00           H+0
HETATM   51  H   UNK     0      13.621  -1.130   0.343  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.584  -1.820  -1.303  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.761  -0.639  -2.279  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.031   0.305  -3.442  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.646  -1.806   2.472  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.076  -2.390   2.539  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.193  -2.385   1.558  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.242  -0.826   2.249  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.943   0.694   3.219  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.083   1.740   2.334  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.393   2.343   2.271  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.250   3.150   0.338  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.032   0.600   0.021  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.765   0.974  -0.375  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.836   0.705   1.883  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.087  -0.695   0.958  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.358  -0.215  -0.896  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.795  -0.980  -0.821  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.987  -1.530   1.673  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.952  -2.416   0.483  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.290  -1.575   2.535  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.814   0.116   2.016  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.908  -0.056   0.914  0.00  0.00           H+0
HETATM   74  H   UNK     0     -11.710  -2.000   0.265  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.415   0.007  -1.272  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.029  -2.763  -1.011  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.494  -2.079  -1.814  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.118  -1.834  -2.506  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.243   2.454  -0.810  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.753   2.054  -2.777  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.358   2.882  -1.247  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.922   4.462   0.689  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.120   4.983  -0.862  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.809   4.241  -0.840  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.396  -0.753   2.705  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.891  -2.670   0.864  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.242  -1.951   1.887  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.928  -1.374   0.202  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.770   1.301  -1.657  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.184   1.900  -3.558  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.590   1.343  -3.556  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   12                                                  
CONECT    3    2    4   53                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   54                                                       
CONECT    6    4    7   11                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11   56                                                  
CONECT   11   10   12    6                                                  
CONECT   12   11    2   57                                                  
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   47                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   43   58                                             
CONECT   19   18   20   59   60                                             
CONECT   20   19   21   22   61                                             
CONECT   21   20   62                                                       
CONECT   22   20   23   41   63                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   40   64                                             
CONECT   25   24   26   65   66                                             
CONECT   26   25   27   36   67                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   35   68                                             
CONECT   29   28   30   69   70                                             
CONECT   30   29   31   71   72                                             
CONECT   31   30   32   33   73                                             
CONECT   32   31   74                                                       
CONECT   33   31   34   35   75                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   28                                                       
CONECT   36   26   37   38   79                                             
CONECT   37   36   80                                                       
CONECT   38   36   39   40   81                                             
CONECT   39   38   82   83   84                                             
CONECT   40   38   24                                                       
CONECT   41   22   42   43   85                                             
CONECT   42   41   86   87   88                                             
CONECT   43   41   18                                                       
CONECT   44   16   45   89                                                  
CONECT   45   44   46   90                                                  
CONECT   46   45   47   91                                                  
CONECT   47   46   48   15                                                  
CONECT   48   47   49    7                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    5                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  194    0
END

RDKit          3D

91 97  0  0  0  0  0  0  0  0999 V2000
   13.1244   -1.8925   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575   -1.5479   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1281   -0.9063   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685   -0.5628   -1.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3633    0.0792   -2.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   -0.8875   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936   -0.5666   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -0.9191    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3294   -1.5659    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -1.8755    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4701   -1.5517    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8143   -1.8659    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -0.5912    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -0.9259    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.0859   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.3830   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    0.1088    0.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7961   -0.1810    1.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2581    1.0203    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    1.6815    1.5234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4116    2.4277    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576    0.6409    1.1296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1967    0.9916    1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494    1.1889    0.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3722    0.3855    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090    0.6256   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7009    0.6092    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -0.4334   -0.0850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8205   -1.4490    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0354   -0.9162    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1604   -0.8188    0.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8107   -2.0689    0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6409   -0.6173   -0.7327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5500   -1.8933   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4791    0.0980   -0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.8900   -0.8903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0460    1.6171   -2.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    2.8371   -0.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7923    4.2443   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605    2.5499    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -0.6945    1.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4447   -1.7564    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -0.9704    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.0547   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3778   -2.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    1.0710   -2.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689    0.4217   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    0.1068   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983    0.4555   -2.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2287   -2.8608    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213   -1.1303    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5844   -1.8202   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7612   -0.6392   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.3048   -3.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461   -1.8059    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -2.3898    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -2.3854    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.8264    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.6944    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.7396    2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    2.3429    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    3.1503    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.6000    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.9741   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    0.7054    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -0.6948    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -0.2148   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953   -0.9796   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867   -1.5298    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517   -2.4164    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2898   -1.5752    2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8143    0.1157    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9082   -0.0556    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7101   -1.9997    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4146    0.0070   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0294   -2.7631   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4944   -2.0795   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1179   -1.8341   -2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426    2.4535   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    2.0545   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    2.8818   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215    4.4622    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195    4.9826   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    4.2407   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -0.7526    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -2.6703    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.9509    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.3740    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    1.3008   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    1.9002   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    1.3435   -3.5556 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 22 41  1  0
 41 42  1  0
 41 43  1  0
 16 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 12  2  1  0
 47 15  1  0
 11  6  1  0
 43 18  1  0
 48  7  1  0
 40 24  1  0
 35 28  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  5 54  1  0
  9 55  1  0
 10 56  1  0
 12 57  1  0
 18 58  1  1
 19 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 22 63  1  6
 24 64  1  6
 25 65  1  0
 25 66  1  0
 26 67  1  6
 28 68  1  6
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  1
 32 74  1  0
 33 75  1  6
 34 76  1  0
 34 77  1  0
 34 78  1  0
 36 79  1  6
 37 80  1  0
 38 81  1  6
 39 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  1
 42 86  1  0
 42 87  1  0
 42 88  1  0
 44 89  1  0
 45 90  1  0
 46 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
8-beta-D-Olivosyl-4-1-beta-D-olivosyl-3-L-alpha-L-rhodinosyltetrangulol	MeSH

Chemical Formula

C₃₇H₄₂O₁₂

Average Mass

678.7310 Da

Monoisotopic Mass

678.26763 Da

IUPAC Name

1-hydroxy-8-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dihydrotetraphene-7,12-dione

Traditional Name

1-hydroxy-8-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@H]2O)OC2=CC=CC3=C2C(=O)C2=C(C3=O)C3=C(O)C=C(C)C=C3C=C2)O[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C37H42O12/c1-16-12-20-8-9-22-33(31(20)24(39)13-16)36(43)21-6-5-7-26(32(21)35(22)42)47-29-14-25(40)37(19(4)46-29)49-30-15-27(34(41)18(3)45-30)48-28-11-10-23(38)17(2)44-28/h5-9,12-13,17-19,23,25,27-30,34,37-41H,10-11,14-15H2,1-4H3/t17-,18+,19+,23-,25+,27+,28-,29-,30-,34+,37+/m0/s1

InChI Key

DCHBHHSDCGPCLJ-UWDQYKJQSA-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	NPAtlas	21188999
Streptomyces cyanogenus	LOTUS Database	35616633

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	2.77	ALOGPS
logP	4.56	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.62 m³·mol⁻¹	ChemAxon
Polarizability	73.85 Å³	ChemAxon
Number of Rings	7	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

NPA003513

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26386682

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50994833

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Landomycin P (NP0009669)

MOL for NP0009669 (Landomycin P)

3D MOL for NP0009669 (Landomycin P)

3D SDF for NP0009669 (Landomycin P)

3D-SDF for NP0009669 (Landomycin P)

PDB for NP0009669 (Landomycin P)

3D PDB for NP0009669 (Landomycin P)

SMILES for NP0009669 (Landomycin P)

INCHI for NP0009669 (Landomycin P)

Structure for NP0009669 (Landomycin P)

3D Structure for NP0009669 (Landomycin P)