Cannabis Compound Database: Showing structure for CDB005688 (5'-Ethyl-2'-hydroxyacetophenone)

2758850
  -OEChem-12282221383D

24 24  0     0  0  0  0  0  0999 V2000
    2.0391    1.8671   -0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931   -0.4571   -0.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    0.0006    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -0.6624    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.1470    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.7676    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    1.3893    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.2417   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    2.0099    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -1.0235   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.9675   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -2.4834    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -1.5690    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -0.0086    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -1.8461    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    1.9989    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    3.0927   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -0.1319   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -1.5057   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -1.7136   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -2.8896   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -2.7626    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -2.9132    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    2.8271   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2758850

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
4
3
8
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
11 0.42
12 0.06
15 0.15
16 0.15
17 0.15
2 -0.57
24 0.45
3 -0.14
4 0.14
5 0.09
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
9

> <PUBCHEM_CONFORMER_ID>
002A18C200000001

> <PUBCHEM_MMFF94_ENERGY>
29.6943

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18261962846827222869
12423570 1 11111547588710341729
13380535 76 18191865845415064362
14128692 85 18342181050531549465
14251717 144 18339918341585484431
14576447 43 17841419647240987999
15757776 16 18411975896900258431
161256 15 18410009948656018292
16945 1 18408891749583027698
193761 8 18337956670981283481
20201158 50 18334012804529661083
20645477 70 18339074991030530143
20653085 51 8790305785799884574
20871998 184 18057040199059212383
20871998 22 18270127811548547574
21501502 16 18410299072937938561
21501925 9 18410844477923192458
2334 1 17905895034320139978
23388829 49 18342452647115153871
23552423 10 18335146370826305521
23559900 14 17476355003688764278
241688 4 18263647272866247913
2748010 2 16969714282570886817
5084963 1 18273496762494260875
6338986 31 18266441136460724659
7364860 26 18270962448443286888

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.59
2.29
0.7
1.87
0.16
0.03
-2.2
0.64
-0.96
0.06
0.31
-0.09
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.064

> <PUBCHEM_SHAPE_VOLUME>
135.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005688 (5'-Ethyl-2'-hydroxyacetophenone)

Structure for CDB005688 (5'-Ethyl-2'-hydroxyacetophenone)