Cannabis Compound Database: Showing structure for CDB006106 (5-ethenylbenzene-1,2,3-triol)

22247518
  -OEChem-11292217363D

19 19  0     0  0  0  0  0  0999 V2000
    2.8267   -0.3631   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.5096    0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    2.2201   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.2885    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    1.3720    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -1.0139    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -1.2327    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    1.1533   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -0.1492   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    0.5166    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -0.2819   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    2.3893    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -1.8711    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    1.4370    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -1.3231   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -3.1283    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    3.0404   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -0.0015   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.2032   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22247518

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.18
11 -0.3
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.45
18 0.15
19 0.15
2 -0.53
3 -0.53
4 0.03
5 -0.15
6 -0.15
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 11 hydrophobe
1 2 donor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
11

> <PUBCHEM_CONFORMER_ID>
0153785E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.0759

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410009970109483143
12897270 3 18409165511209976821
13380535 76 18196369445142765352
13380536 305 18338242660116023012
14325111 11 18338516456039406921
16945 1 18410017606614037361
19021347 11 18410009918628183471
20201158 50 18334857191058139043
20645477 70 18413385441554627735
20871998 22 17982736268306149567
21040471 1 18122345949883782632
23402655 69 18267006277564853357
23552423 10 18411421683268733789
23559900 14 17910132518745360252
241688 4 17761777264868361954
2748010 2 18193284219488238446
29004967 10 18335708182782062259
5084963 1 18202283601992295113
528886 8 18410852200258553288

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.07
2
0.61
3
0.26
0
-0.07
-0.33
-1.28
0
0.09
-0.01
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.562

> <PUBCHEM_SHAPE_VOLUME>
118.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006106 (5-ethenylbenzene-1,2,3-triol)

Structure for CDB006106 (5-ethenylbenzene-1,2,3-triol)