Cannabis Compound Database: Showing structure for CDB000715 (1,8-Menthadien-4-ol)

16059268
  -OEChem-12282220223D

27 27  0     1  0  0  0  0  0999 V2000
   -0.6093    0.3012    1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.0113    0.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0592   -1.3071   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    1.1754   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -1.2286    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0550   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.0986   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.1254   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068    0.0706   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    1.1026    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271   -1.2072   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -1.5642   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -2.1368    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    2.1330   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    1.1891   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -2.0821   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -1.3371    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    2.0271   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.5253    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    1.0377   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.6931   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552   -0.1345    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279    1.3759    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    1.9623   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    0.9169   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -1.2458   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -2.1073   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  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
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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>
16059268

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
18 0.15
19 0.4
2 0.42
26 0.15
27 0.15
4 0.14
5 0.14
6 -0.28
7 -0.28
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00F50B8400000002

> <PUBCHEM_MMFF94_ENERGY>
16.3667

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15697996366289610599
11062470 55 18201719539631820460
11769659 78 18202274806031408158
12423570 1 14015295615119585895
12491281 212 18337679607162670353
12897270 3 18335977653304205007
12932764 1 18343022198459702393
14128692 85 18200307856985753255
14325111 11 18410855481840453180
14993402 34 18335982051545888550
15775835 57 18411141316119311460
16945 1 17821722840704584796
20201158 50 17822009800475910194
20653085 51 18334868241608103957
21040471 1 18263648518569891012
23235685 24 17894912927556107940
23402655 69 18265035961164741709
23552423 10 18335419088517700055
2748010 2 17900832852931747014
29004967 10 18113342993940412785
369184 2 17632579361499953200
5084963 1 18342460378188077452
528886 8 18335695031571089691
63268167 104 18337675217563357200

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.74
1.41
0.9
1.13
0.11
-0.22
-0.21
0.43
-0.28
0.16
-0.21
-0.03
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.186

> <PUBCHEM_SHAPE_VOLUME>
130.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000715 (1,8-Menthadien-4-ol)

Structure for CDB000715 (1,8-Menthadien-4-ol)