Cannabis Compound Database: Showing structure for CDB000301 (piperitone oxide)

6430800
  -OEChem-12282219523D

28 29  0     1  0  0  0  0  0999 V2000
    2.1862   -0.6456   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -2.4030   -0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.4222    0.2807 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1574   -0.9491    0.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0063    1.5261   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -0.0567   -0.6831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0890    1.0162   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -1.2455   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198    0.8178    1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    0.4651    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    1.6842    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.6317    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -1.5643    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    2.1546   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.1703    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -0.4244   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    1.8562   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    0.5699   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    1.4870    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    1.3426    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -0.0479    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    0.7692    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.4820   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271    1.9720    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    2.5575   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -1.0603    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -0.2303    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -1.4411    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6430800

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.3
13 0.1
2 -0.57
3 -0.04
4 0.05
5 0.09
6 0.06
8 0.51
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 10 11 12 hydrophobe
7 1 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0062205000000001

> <PUBCHEM_MMFF94_ENERGY>
21.1351

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18113340812276432969
12423570 1 10152185008446877279
13024252 1 14997657963964205004
13839132 238 18131349747719526136
15775835 57 17703787016123254273
16945 1 18339362001470479182
20511035 2 17537413164304237974
20588541 1 17831588573925713887
20645464 45 18201431493692601144
20653085 51 15338560564998679608
20653091 64 17024049209463143061
20715346 28 18412267215952333513
21040471 1 18411983576417477332
23211744 25 12031494463661109117
2748010 2 18337391530604610255
5084963 1 18129958826765824603

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.72
1.87
1.11
0.25
0.45
0.04
-0.94
1.56
0.46
-0.23
-0.12
-0.16
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.563

> <PUBCHEM_SHAPE_VOLUME>
137.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000301 (piperitone oxide)

Structure for CDB000301 (piperitone oxide)