Cannabis Compound Database: Showing structure for CDB005736 (Tetramethylcyclopentanedione)

140719
  -OEChem-12282221463D

25 25  0     0  0  0  0  0  0999 V2000
    1.3794   -1.9160    0.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -1.9159    0.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.5326   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    0.5327   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.3262   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -0.8821    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   -0.8820    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.6515   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    0.9506    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3608    0.6518   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.9506    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.3368   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.4612   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    1.6935   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    0.0638   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187    0.2771   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    2.0132    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    0.7730    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    0.3780    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    0.2773   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    0.0642   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    1.6938   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059    0.3781    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.7728    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    2.0133    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
140719

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
4 0.06
6 0.51
7 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 3 8 9 hydrophobe
3 4 10 11 hydrophobe
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000225AF00000001

> <PUBCHEM_MMFF94_ENERGY>
30.032

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8546610488107441564
13024252 1 15286486637602873876
137420 1 14649701957066907922
14761567 1 18343301465717662871
16945 1 18411419509593444768
21040471 1 18336257981376967469
21922407 69 16299225881393241096
23235685 24 18409175410756464989
23552423 10 18186802482731933854
23559900 14 18343033194752406372
241688 4 18049431544192988001
2748010 2 18338516468644591230
5084963 1 18408604764121084670
528886 8 18335437771741547172

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
2.97
1.72
1.19
0
0.87
-0.13
-0.64
0.37
0
-0.13
0
-0.47
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.877

> <PUBCHEM_SHAPE_VOLUME>
128.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005736 (Tetramethylcyclopentanedione)

Structure for CDB005736 (Tetramethylcyclopentanedione)