Cannabis Compound Database: Showing structure for CDB000202 (alpha-Pinene oxide)

36690300
  -OEChem-12282219423D

27 29  0     1  0  0  0  0  0999 V2000
   -1.3858    0.6707   -1.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.0369    0.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2882   -0.4580   -0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2904   -0.0827   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.6108    1.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4688    0.9404    0.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6213   -0.8393    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    1.5776    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -1.3777   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7805   -1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -0.7852   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -2.0580   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    1.0679    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    1.2766    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -1.4693    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -0.8990    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.8626    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    2.5036    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -1.9421    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -2.0931   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903   -0.8436   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    0.1873   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.2129   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    1.6507   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -1.3222   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -1.5267    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -0.0585   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  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 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 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
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36690300

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
14 0.1
2 0.08
3 -0.02
6 -0.05
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
022FD97C00000001

> <PUBCHEM_MMFF94_ENERGY>
47.1452

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17693673514744227424
12423570 1 16812607359453009594
12716758 59 17700138694818733562
13024252 1 15358853057153726742
137420 1 14294277762641390520
14128692 85 18335142011545393462
15557651 10 14996292413371966566
16945 1 18196933262584440162
20653085 51 17750254537913052172
21040471 1 17839737071831817625
21061003 4 15123510264224740698
241688 4 18259705596716083748
2748010 2 18130772491040144329
29004967 10 15554453972269245678
369184 2 17916875599506936518
5084963 1 18113902675508195806

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.73
1.47
1.35
0.04
0.23
0.09
-1.03
0.52
0.4
-0.22
-0.4
0.16
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.065

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000202 (alpha-Pinene oxide)

Structure for CDB000202 (alpha-Pinene oxide)