Cannabis Compound Database: Showing structure for CDB000503 (2,6-Dimethyl styrene)

16266
  -OEChem-12282220163D

22 22  0     0  0  0  0  0  0999 V2000
    0.4499    0.0138   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -1.2097   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    1.2056   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -1.2412    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    1.1741    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.0494    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -2.5091   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    2.5372   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    0.0467   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.0320    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -2.1850    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    2.0924    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.0739    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -2.5599   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -2.6397    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -3.3628   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    2.6228   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    3.3603   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    2.6869    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    0.0877   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    0.0594    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -0.0071    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16266

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.03
10 -0.3
11 0.15
12 0.15
13 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 0.14
8 0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 1 2 3 4 5 6 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>
1

> <PUBCHEM_CONFORMER_ID>
00003F8A00000001

> <PUBCHEM_MMFF94_ENERGY>
31.1741

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13228016676676057693
12524768 44 18196376905390175807
161256 15 17980774735298436671
16945 1 18410581690623441069
18185500 45 18409732863167298823
193761 8 17689998933893764069
20871998 184 18128256881635132606
21040471 1 18266466412052617660
23552423 10 18117853100527983606
241688 4 17905057953767889803
2748010 2 18122070797362396591
369184 2 18412254043429925160
5084963 1 17987524864867400187
54338 74 18122598794713908826
66348 1 18411136917951383586

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.88
2.47
0.69
0.74
0.02
0.02
0
0.5
0.05
-0.21
0.12
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.341

> <PUBCHEM_SHAPE_VOLUME>
115.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000503 (2,6-Dimethyl styrene)

Structure for CDB000503 (2,6-Dimethyl styrene)