NP-MRD: Showing NP-Card for Hydnellin A (NP0006413)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:26:09 UTC

Updated at

2021-07-15 16:54:43 UTC

NP-MRD ID

NP0006413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hydnellin A

Provided By

NPAtlas

Description

Hydnellin A is found in Hydnellum suaveolens. Based on a literature review very few articles have been published on 3-(acetyloxy)-4-[(1R,10R)-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-1,11-dioxo-2,9-dioxa-1λ⁵,12-diazatricyclo[8.4.0.0³,⁸]Tetradeca-3(8),4,6,13-tetraen-6-yl]-4',5,6-trihydroxy-[1,1'-biphenyl]-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119053D          

 88 92  0  0  0  0            999 V2000
   -7.2992    2.4730    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245    1.2700    0.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0438    0.0268    0.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2518   -0.1560    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    0.0558    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -0.0431    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -0.1946    2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -0.0006    0.9372 N   0  3  1  0  0  4  0  0  0  0  0  0
   -3.0601    1.3749    0.8636 O   0  5  0  0  0  1  0  0  0  0  0  0
   -2.4706   -0.4191    1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -0.1442    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.1121    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.1735    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.4183    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    0.7339    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    2.0101    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    2.9047    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    2.3819    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    3.6199    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.4550    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    1.8311    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    1.7654    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    2.1571    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162    2.6220   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851    3.0181   -0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    2.6821   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    2.2978   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.2058    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533   -0.6638   -0.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -1.4582    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   -2.4256   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -1.4384    1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -0.1733    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -1.4381    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -1.7233   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -3.0746   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -0.7917   -2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    0.3792    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0998    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.0689   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.4948   -0.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9310   -1.9484   -0.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9449   -2.7138    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -2.6557   -0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0517   -4.1485   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    0.1203   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.5929   -2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066    0.1472   -0.9534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    0.2500   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    1.1144   -2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714    2.2217    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    2.6663    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2520    3.3937    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    1.1030    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9003    1.4525   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5671   -0.8155    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -1.1357    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324    0.7214    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3833   -0.1828    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    0.4521    3.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.3058    3.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.1945    3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    3.8348    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    4.3755    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    1.4097    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.1115    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    4.0128   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    3.0383   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    2.3433   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -2.3627    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244   -3.4380   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -2.0837   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -3.3038   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -3.1100   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -3.8483   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.5823   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1094   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022   -2.4362    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -3.7869   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -2.7657    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -2.5873    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -2.2766   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -4.3186   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -4.6447    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -4.5781   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    0.6106   -3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667    1.5727   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    1.9610   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 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
 30 32  2  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 14 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48  5  1  0  0  0  0
 41  8  1  0  0  0  0
 39 11  1  0  0  0  0
 33 15  1  0  0  0  0
 27 21  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  6  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  7 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 17 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 38 76  1  0  0  0  0
 42 77  1  6  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 50 86  1  0  0  0  0
 50 87  1  0  0  0  0
 50 88  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
   -7.2992    2.4730    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245    1.2700    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438    0.0268    0.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2518   -0.1560    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    0.0558    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -0.0431    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -0.1946    2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -0.0006    0.9372 N   0  0  1  0  0  4  0  0  0  0  0  0
   -3.0601    1.3749    0.8636 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4706   -0.4191    1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -0.1442    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.1121    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.1735    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.4183    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    0.7339    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    2.0101    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    2.9047    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    2.3819    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    3.6199    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.4550    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    1.8311    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    1.7654    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    2.1571    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162    2.6220   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851    3.0181   -0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    2.6821   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    2.2978   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.2058    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533   -0.6638   -0.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -1.4582    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   -2.4256   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -1.4384    1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -0.1733    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -1.4381    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -1.7233   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -3.0746   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -0.7917   -2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    0.3792    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0998    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.0689   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.4948   -0.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9310   -1.9484   -0.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9449   -2.7138    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -2.6557   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -4.1485   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    0.1203   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.5929   -2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066    0.1472   -0.9534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    0.2500   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    1.1144   -2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714    2.2217    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    2.6663    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2520    3.3937    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    1.1030    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9003    1.4525   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5671   -0.8155    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -1.1357    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324    0.7214    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3833   -0.1828    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    0.4521    3.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.3058    3.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.1945    3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    3.8348    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    4.3755    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    1.4097    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.1115    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    4.0128   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    3.0383   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    2.3433   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -2.3627    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244   -3.4380   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -2.0837   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -3.3038   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -3.1100   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -3.8483   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.5823   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1094   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022   -2.4362    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -3.7869   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -2.7657    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -2.5873    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -2.2766   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -4.3186   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -4.6447    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -4.5781   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    0.6106   -3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667    1.5727   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    1.9610   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 14 38  1  0
 38 39  2  0
 39 40  1  0
 41 40  1  6
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 41 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 48  5  1  0
 41  8  1  0
 39 11  1  0
 33 15  1  0
 27 21  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  4 57  1  0
  4 58  1  0
  4 59  1  0
  7 60  1  0
 12 61  1  0
 13 62  1  0
 17 63  1  0
 19 64  1  0
 22 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 38 76  1  0
 42 77  1  6
 43 78  1  0
 43 79  1  0
 43 80  1  0
 44 81  1  0
 44 82  1  0
 45 83  1  0
 45 84  1  0
 45 85  1  0
 50 86  1  0
 50 87  1  0
 50 88  1  0
M  CHG  2   8   1   9  -1
M  END


  Mrv1652307012119053D          

 88 92  0  0  0  0            999 V2000
   -7.2992    2.4730    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245    1.2700    0.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0438    0.0268    0.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2518   -0.1560    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    0.0558    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -0.0431    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -0.1946    2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -0.0006    0.9372 N   0  3  1  0  0  4  0  0  0  0  0  0
   -3.0601    1.3749    0.8636 O   0  5  0  0  0  1  0  0  0  0  0  0
   -2.4706   -0.4191    1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -0.1442    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.1121    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.1735    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.4183    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    0.7339    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    2.0101    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    2.9047    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    2.3819    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    3.6199    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.4550    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    1.8311    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    1.7654    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    2.1571    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162    2.6220   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851    3.0181   -0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    2.6821   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    2.2978   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.2058    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533   -0.6638   -0.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -1.4582    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   -2.4256   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -1.4384    1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -0.1733    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -1.4381    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -1.7233   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -3.0746   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -0.7917   -2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    0.3792    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0998    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.0689   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.4948   -0.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9310   -1.9484   -0.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9449   -2.7138    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -2.6557   -0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0517   -4.1485   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    0.1203   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.5929   -2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066    0.1472   -0.9534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    0.2500   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    1.1144   -2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714    2.2217    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    2.6663    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2520    3.3937    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    1.1030    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9003    1.4525   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5671   -0.8155    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -1.1357    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324    0.7214    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3833   -0.1828    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    0.4521    3.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.3058    3.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.1945    3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    3.8348    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    4.3755    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    1.4097    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.1115    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    4.0128   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    3.0383   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    2.3433   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -2.3627    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244   -3.4380   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -2.0837   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -3.3038   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -3.1100   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -3.8483   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.5823   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1094   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022   -2.4362    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -3.7869   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -2.7657    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -2.5873    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -2.2766   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -4.3186   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -4.6447    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -4.5781   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    0.6106   -3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667    1.5727   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    1.9610   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 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
 30 32  2  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 14 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48  5  1  0  0  0  0
 41  8  1  0  0  0  0
 39 11  1  0  0  0  0
 33 15  1  0  0  0  0
 27 21  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  6  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  7 60  1  0  0  0  0
 12 61  1  0  0  0  0
 13 62  1  0  0  0  0
 17 63  1  0  0  0  0
 19 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 38 76  1  0  0  0  0
 42 77  1  6  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 50 86  1  0  0  0  0
 50 87  1  0  0  0  0
 50 88  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
NP0006413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[H])C(O[H])=C(C2=C([H])C([H])=C3O[N@+]4([O-])C(O[H])=C(N(OC([H])([H])[H])C(=O)[C@]4(OC3=C2[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(OC(=O)C([H])([H])[H])=C1OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H38N2O13/c1-8-17(3)28-33(43)37(45)35(18(4)9-2,34(44)36(28)46-7)49-25-16-22(12-15-24(25)50-37)27-30(42)29(41)26(21-10-13-23(40)14-11-21)31(47-19(5)38)32(27)48-20(6)39/h10-18,40-43H,8-9H2,1-7H3/t17-,18-,35+,37+/m0/s1

> <INCHI_KEY>
KCXPCPJNZYKYRZ-ROQOEKTBSA-N

> <FORMULA>
C35H38N2O13

> <MOLECULAR_WEIGHT>
694.69

> <EXACT_MASS>
694.237389292

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.6486251089627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,10R)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.2429008230000003

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.705370360511367

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721179847144485

> <JCHEM_PKA_STRONGEST_BASIC>
-4.026391971808693

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999998

> <JCHEM_REFRACTIVITY>
196.2988

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
   -7.2992    2.4730    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245    1.2700    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438    0.0268    0.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2518   -0.1560    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    0.0558    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -0.0431    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -0.1946    2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -0.0006    0.9372 N   0  0  1  0  0  4  0  0  0  0  0  0
   -3.0601    1.3749    0.8636 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4706   -0.4191    1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -0.1442    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.1121    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.1735    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.4183    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    0.7339    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    2.0101    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    2.9047    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    2.3819    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    3.6199    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.4550    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    1.8311    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    1.7654    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    2.1571    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162    2.6220   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851    3.0181   -0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    2.6821   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    2.2978   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.2058    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533   -0.6638   -0.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -1.4582    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   -2.4256   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -1.4384    1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -0.1733    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -1.4381    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -1.7233   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -3.0746   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -0.7917   -2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    0.3792    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0998    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.0689   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.4948   -0.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9310   -1.9484   -0.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9449   -2.7138    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -2.6557   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -4.1485   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    0.1203   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.5929   -2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066    0.1472   -0.9534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    0.2500   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    1.1144   -2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714    2.2217    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    2.6663    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2520    3.3937    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    1.1030    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9003    1.4525   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5671   -0.8155    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -1.1357    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324    0.7214    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3833   -0.1828    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    0.4521    3.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.3058    3.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.1945    3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    3.8348    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    4.3755    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    1.4097    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.1115    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    4.0128   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    3.0383   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    2.3433   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -2.3627    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244   -3.4380   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -2.0837   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -3.3038   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -3.1100   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -3.8483   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.5823   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1094   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022   -2.4362    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -3.7869   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -2.7657    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -2.5873    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -2.2766   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -4.3186   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -4.6447    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -4.5781   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    0.6106   -3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667    1.5727   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    1.9610   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 14 38  1  0
 38 39  2  0
 39 40  1  0
 41 40  1  6
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 41 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 48  5  1  0
 41  8  1  0
 39 11  1  0
 33 15  1  0
 27 21  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  4 57  1  0
  4 58  1  0
  4 59  1  0
  7 60  1  0
 12 61  1  0
 13 62  1  0
 17 63  1  0
 19 64  1  0
 22 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 38 76  1  0
 42 77  1  6
 43 78  1  0
 43 79  1  0
 43 80  1  0
 44 81  1  0
 44 82  1  0
 45 83  1  0
 45 84  1  0
 45 85  1  0
 50 86  1  0
 50 87  1  0
 50 88  1  0
M  CHG  2   8   1   9  -1
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      -7.299   2.473   1.223  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.824   1.270   0.442  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.044   0.027   0.818  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.252  -0.156   2.294  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.656   0.056   0.447  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.678  -0.043   1.305  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.897  -0.195   2.685  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.317  -0.001   0.937  0.00  0.00           N+1
HETATM    9  O   UNK     0      -3.060   1.375   0.864  0.00  0.00           O-1
HETATM   10  O   UNK     0      -2.471  -0.419   1.948  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.133  -0.144   1.750  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.229  -0.112   2.785  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.125   0.174   2.540  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.508   0.418   1.237  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.898   0.734   0.955  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.372   2.010   1.289  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.500   2.905   1.888  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.673   2.382   1.034  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.185   3.620   1.341  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.521   1.455   0.431  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.894   1.831   0.151  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.903   1.765   1.080  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.194   2.157   0.734  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.516   2.622  -0.534  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.785   3.018  -0.904  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.495   2.682  -1.456  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.211   2.298  -1.129  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.059   0.206   0.104  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.953  -0.664  -0.493  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.747  -1.458   0.281  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.739  -2.426  -0.301  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.706  -1.438   1.546  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.742  -0.173   0.361  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.276  -1.438   0.029  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.851  -1.723  -1.255  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.344  -3.075  -1.638  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.906  -0.792  -2.113  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.571   0.379   0.202  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.743   0.100   0.450  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.656   0.069  -0.620  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.970  -0.495  -0.333  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.931  -1.948  -0.568  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.945  -2.714   0.292  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.268  -2.656  -0.463  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.052  -4.149  -0.749  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.933   0.120  -1.322  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.575   0.593  -2.421  0.00  0.00           O+0
HETATM   48  N   UNK     0      -5.307   0.147  -0.953  0.00  0.00           N+0
HETATM   49  O   UNK     0      -6.310   0.250  -1.821  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.066   1.114  -2.885  0.00  0.00           C+0
HETATM   51  H   UNK     0      -6.271   2.222   1.613  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.907   2.666   2.122  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.252   3.394   0.619  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.857   1.103   0.813  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.900   1.452  -0.635  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.567  -0.816   0.312  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.926  -1.136   2.690  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.932   0.721   2.901  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.383  -0.183   2.517  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.524   0.452   3.365  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.526  -0.306   3.808  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.821   0.195   3.365  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.788   3.835   2.149  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.708   4.375   1.767  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.682   1.410   2.073  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.989   2.111   1.446  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.015   4.013  -0.756  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.720   3.038  -2.453  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.388   2.343  -1.858  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.660  -2.363   0.290  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.324  -3.438  -0.343  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.906  -2.084  -1.344  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.393  -3.304  -1.087  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.150  -3.110  -2.720  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.086  -3.848  -1.375  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.943   0.582  -0.788  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.589  -2.109  -1.633  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.902  -2.436   0.055  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.018  -3.787  -0.067  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.206  -2.766   1.347  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.622  -2.587   0.590  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.945  -2.277  -1.219  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.298  -4.319  -1.541  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.837  -4.645   0.201  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.017  -4.578  -1.142  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.620   0.611  -3.752  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.067   1.573  -3.139  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.464   1.961  -2.495  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4    5   56                                             
CONECT    4    3   57   58   59                                             
CONECT    5    3    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   60                                                       
CONECT    8    6    9   10   41                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13   61                                                  
CONECT   13   12   14   62                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   63                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18   64                                                       
CONECT   20   18   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   65                                                  
CONECT   23   22   24   66                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   67                                                       
CONECT   26   24   27   68                                                  
CONECT   27   26   21   69                                                  
CONECT   28   20   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   70   71   72                                             
CONECT   32   30                                                            
CONECT   33   28   34   15                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   73   74   75                                             
CONECT   37   35                                                            
CONECT   38   14   39   76                                                  
CONECT   39   38   40   11                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46    8                                             
CONECT   42   41   43   44   77                                             
CONECT   43   42   78   79   80                                             
CONECT   44   42   45   81   82                                             
CONECT   45   44   83   84   85                                             
CONECT   46   41   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49    5                                                  
CONECT   49   48   50                                                       
CONECT   50   49   86   87   88                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    7                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   38                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   43                                                            
CONECT   80   43                                                            
CONECT   81   44                                                            
CONECT   82   44                                                            
CONECT   83   45                                                            
CONECT   84   45                                                            
CONECT   85   45                                                            
CONECT   86   50                                                            
CONECT   87   50                                                            
CONECT   88   50                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
   -7.2992    2.4730    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8245    1.2700    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438    0.0268    0.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2518   -0.1560    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    0.0558    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -0.0431    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973   -0.1946    2.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173   -0.0006    0.9372 N   0  0  1  0  0  4  0  0  0  0  0  0
   -3.0601    1.3749    0.8636 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4706   -0.4191    1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -0.1442    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.1121    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.1735    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.4183    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    0.7339    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    2.0101    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    2.9047    1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    2.3819    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    3.6199    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.4550    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    1.8311    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    1.7654    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    2.1571    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5162    2.6220   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7851    3.0181   -0.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    2.6821   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    2.2978   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.2058    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533   -0.6638   -0.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -1.4582    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   -2.4256   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059   -1.4384    1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -0.1733    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -1.4381    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -1.7233   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -3.0746   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -0.7917   -2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707    0.3792    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.0998    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.0689   -0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.4948   -0.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9310   -1.9484   -0.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9449   -2.7138    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -2.6557   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -4.1485   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    0.1203   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    0.5929   -2.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066    0.1472   -0.9534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    0.2500   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656    1.1144   -2.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2714    2.2217    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9075    2.6663    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2520    3.3937    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8568    1.1030    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9003    1.4525   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5671   -0.8155    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -1.1357    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324    0.7214    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3833   -0.1828    2.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    0.4521    3.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.3058    3.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    0.1945    3.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    3.8348    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    4.3755    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    1.4097    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    2.1115    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    4.0128   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    3.0383   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    2.3433   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602   -2.3627    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244   -3.4380   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057   -2.0837   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -3.3038   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -3.1100   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -3.8483   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    0.5823   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1094   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022   -2.4362    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -3.7869   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -2.7657    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -2.5873    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -2.2766   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -4.3186   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -4.6447    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -4.5781   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    0.6106   -3.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0667    1.5727   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4641    1.9610   -2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 14 38  1  0
 38 39  2  0
 39 40  1  0
 41 40  1  6
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 41 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 48  5  1  0
 41  8  1  0
 39 11  1  0
 33 15  1  0
 27 21  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  4 57  1  0
  4 58  1  0
  4 59  1  0
  7 60  1  0
 12 61  1  0
 13 62  1  0
 17 63  1  0
 19 64  1  0
 22 65  1  0
 23 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 38 76  1  0
 42 77  1  6
 43 78  1  0
 43 79  1  0
 43 80  1  0
 44 81  1  0
 44 82  1  0
 45 83  1  0
 45 84  1  0
 45 85  1  0
 50 86  1  0
 50 87  1  0
 50 88  1  0
M  CHG  2   8   1   9  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-(Acetyloxy)-4-[(1R,10R)-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-1,11-dioxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0,]tetradeca-3(8),4,6,13-tetraen-6-yl]-4',5,6-trihydroxy-[1,1'-biphenyl]-2-yl acetic acid	Generator

Chemical Formula

C₃₅H₃₈N₂O₁₃

Average Mass

694.6900 Da

Monoisotopic Mass

694.23739 Da

IUPAC Name

(1R,10R)-6-[2,3-bis(acetyloxy)-4',5,6-trihydroxy-[1,1'-biphenyl]-4-yl]-10,13-bis[(2S)-butan-2-yl]-14-hydroxy-12-methoxy-11-oxo-2,9-dioxa-1,12-diazatricyclo[8.4.0.0^{3,8}]tetradeca-3,5,7,13-tetraen-1-ium-1-olate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C1=C(O)[N@@+]2([O-])OC3=CC=C(C=C3O[C@]2([C@@H](C)CC)C(=O)N1OC)C1=C(O)C(O)=C(C2=CC=C(O)C=C2)C(OC(C)=O)=C1OC(C)=O

InChI Identifier

InChI=1S/C35H38N2O13/c1-8-17(3)28-33(43)37(45)35(18(4)9-2,34(44)36(28)46-7)49-25-16-22(12-15-24(25)50-37)27-30(42)29(41)26(21-10-13-23(40)14-11-21)31(47-19(5)38)32(27)48-20(6)39/h10-18,40-43H,8-9H2,1-7H3/t17-,18-,35+,37+/m0/s1

InChI Key

KCXPCPJNZYKYRZ-ROQOEKTBSA-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
Hydnellum suaveolens	NPAtlas	16755070

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	2.42	ALOGPS
logP	3.24	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	196.3 m³·mol⁻¹	ChemAxon
Polarizability	71.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002397

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9767575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11592813

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hydnellin A (NP0006413)

MOL for NP0006413 (Hydnellin A)

3D MOL for NP0006413 (Hydnellin A)

3D SDF for NP0006413 (Hydnellin A)

3D-SDF for NP0006413 (Hydnellin A)

PDB for NP0006413 (Hydnellin A)

3D PDB for NP0006413 (Hydnellin A)

SMILES for NP0006413 (Hydnellin A)

INCHI for NP0006413 (Hydnellin A)

Structure for NP0006413 (Hydnellin A)

3D Structure for NP0006413 (Hydnellin A)