Cannabis Compound Database: Showing structure for CDB000701 (6-Octen-2-one)

5365746
  -OEChem-12282220213D

23 22  0     0  0  0  0  0  0999 V2000
    2.6489   -1.4214    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052   -0.0596    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    0.7055   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    0.8864    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -0.2022   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    0.1386    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    0.4759   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033    0.1076   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -0.6308   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.8064   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -0.6153    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    1.2210   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.4521    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    1.6295    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506    1.4394   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -0.3925    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585   -0.2704   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    0.9917   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    1.1874    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    0.6417   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706   -1.1435    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193    0.0657   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -1.3794   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365746

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
41
37
33
3
43
21
38
34
12
26
42
32
5
19
10
13
29
23
18
15
20
44
7
35
30
45
11
40
9
46
8
31
24
27
36
25
22
16
4
2
6
28
17
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
16 0.15
20 0.15
3 0.06
4 0.14
5 0.45
6 -0.29
7 0.06
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
4 2 3 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0051DFF200000001

> <PUBCHEM_MMFF94_ENERGY>
1.921

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16443065006103686820
114248 4 17458063793997919503
12932764 1 13542177230487494384
14325111 11 18411138000272709584
15477762 27 18408042922432821068
177051 138 18131634456490073638
20201158 50 18260833695672445442
20279233 1 17385730192165438722
20645477 70 18261671467746163242
20719005 15 18410856568593682070
21293036 1 17821728346974003505
22485316 2 18342452647479053303
23402539 116 13406787865705973467
23402655 69 18335698321648108885
3248919 1 17313681372851392616

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.55
1
0.67
2.75
0.16
0
1.39
-0.99
-0.37
0.03
0.12
-0.02
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.289

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000701 (6-Octen-2-one)

Structure for CDB000701 (6-Octen-2-one)