Cannabis Compound Database: Showing structure for CDB000531 (3-Methylheptane)

12263096
  -OEChem-12282220163D

26 25  0     1  0  0  0  0  0999 V2000
    1.1166    0.1305    0.2290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1957   -0.5092   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.2049    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.7634   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    1.5627   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -0.5204   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -0.2655    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805    0.1603    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836    0.1663    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.5331   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.5533    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    1.2330   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.2565    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -1.7739    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.8561   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    2.0243    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    1.5855   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    2.2054    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -1.5586    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -0.5489   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    0.6570   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261   -1.0149    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -0.0854    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    0.1748    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424    1.1927   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8696   -0.3744   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12263096

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
23
6
3
26
13
11
22
21
4
15
2
5
14
24
10
20
7
17
8
9
16
18
19
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
5 1 2 3 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00BB1EB800000001

> <PUBCHEM_MMFF94_ENERGY>
1.1946

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272370862777374094
11062470 55 15841550769028141587
12932764 1 17023170661313074619
14325111 11 18339924917428171935
18342897 14 18335703827537719273
29004967 10 18335422348735390378
3248919 1 17131847490150934087
5460574 1 8935000373474855534

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
6.49
1.08
0.68
2.73
0.39
0
-0.72
-0.69
-0.48
0.11
-0.01
0
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
285.316

> <PUBCHEM_SHAPE_VOLUME>
111.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000531 (3-Methylheptane)

Structure for CDB000531 (3-Methylheptane)