Cannabis Compound Database: Showing structure for CDB005846 (Methoxymethylphenold)

182079
  -OEChem-12282221553D

20 20  0     0  0  0  0  0  0999 V2000
    2.3064    0.2866   -0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -2.1819    0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.2081    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459    0.1971    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.9826    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    1.4270    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -0.9544   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    1.4554   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.2647   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    0.2799   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.0454    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -0.7132    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    2.3625    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -1.8741   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    2.4044   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    0.2868   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    0.3518   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -0.6522    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    1.1380    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -2.8929   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182079

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
5
2
6
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.28
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.53
20 0.45
3 -0.14
4 0.42
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0002C73F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.2866

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18338501015568609781
12716758 59 18412542145657231136
12897270 3 18412259532208433180
13024252 1 11963386371034556717
14325111 11 18410012100671835016
15310529 11 16805590465286556985
15775835 57 18040998410446566852
16714656 1 18410855486051030841
16945 1 18340754992893699545
20201158 50 17918279753207105670
20645464 45 17916564557848734272
20653085 51 18041010539486912772
20871998 184 18128261275128168174
21040471 1 18267855112703302065
23235685 24 18408880711733556069
23552423 10 18119804708029383451
23559900 14 18273211981421334744
2748010 2 17978493549777356997
29004967 10 15985104128126471384
369184 2 18202283614935173648
5084963 1 18131631222532622121

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.31
1.63
0.71
3.86
0.46
-0.02
-0.79
0.88
-0.7
-0.07
0.11
-0.04
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.145

> <PUBCHEM_SHAPE_VOLUME>
113.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005846 (Methoxymethylphenold)

Structure for CDB005846 (Methoxymethylphenold)