Cannabis Compound Database: Showing structure for CDB000675 (Verbenone)

65724
  -OEChem-12282220203D

25 26  0     1  0  0  0  0  0999 V2000
    1.4111    2.4230   -0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -0.0647   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -1.0459    0.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5628    1.0419    0.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5914   -0.0237    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -1.0908    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -0.0134   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -0.1958   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    1.3264    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    0.0731   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -2.4301   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -2.0408    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    1.9511    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -0.1055    2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.0433    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.9369   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.8162   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    0.1202   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -1.1015   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.2524    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.6584   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    0.1419   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -3.0149   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -2.9815    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -2.3464   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  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>
65724

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.14
22 0.15
3 0.12
4 0.05
6 -0.25
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000100BC00000001

> <PUBCHEM_MMFF94_ENERGY>
36.751

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13867538822793981489
13024252 1 16812954801027955450
137420 1 9530263195620153592
14128692 85 17988914565950097943
14817 1 16181913664366478183
15557651 10 17458059339784550261
16945 1 18410579500105776067
18185500 45 18131345297859081430
21040471 1 17835238222359239520
23211744 41 17532631624395067757
23552423 10 18342458162037810751
241688 4 17978510836672518706
2748010 2 18122622756251907710
29004967 10 18410849924010470835
369184 2 17619346511659037250
5084963 1 17916604131455931032
528886 8 18268140044917786817
68250623 7 18269850747972482065

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.52
2.01
1.25
0.55
0.77
0.08
-1.08
0.31
-1.32
0.1
0.48
-0.08
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.846

> <PUBCHEM_SHAPE_VOLUME>
126.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000675 (Verbenone)

Structure for CDB000675 (Verbenone)