Cannabis Compound Database: Showing structure for CDB005950 (1,4,5,8-Tetrahydronaphthalene )

68121
  -OEChem-12282222073D

22 23  0     0  0  0  0  0  0999 V2000
    0.0000    0.6751   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6752   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    1.4866    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.6692    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    2.1345    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    2.1344   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    2.1346   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    2.1344    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -2.1346   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -2.1345    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864   -2.1344    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -2.1345   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    1.2006    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    1.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -1.2007    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -1.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68121

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 -0.29
19 0.15
2 -0.28
20 0.15
21 0.15
22 0.15
3 0.28
4 0.28
5 0.28
6 0.28
7 -0.29
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010A1900000001

> <PUBCHEM_MMFF94_ENERGY>
-5.2277

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.165

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18340491058236540583
12897270 3 18410574006626300717
14325111 11 18410856563940297953
15775835 57 18410864260516391648
16945 1 18410573985151451142
17844478 74 18041292023232704745
193761 8 16176788217814747106
19973954 147 18410858762958103360
20201158 50 18411416193899778311
21040471 1 18410856534049424804
23402655 69 18268977723198329637
23463225 33 18334853879775419410
23552423 10 18261675968802745998
2748010 2 18050567644557344854
369184 2 18411417310717667931
5084963 1 18272369775881551480
528886 8 18411132554243544410
63268167 104 18410858724308672697
66348 1 18338798914062254118

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.83
1.77
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.229

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005950 (1,4,5,8-Tetrahydronaphthalene )

Structure for CDB005950 (1,4,5,8-Tetrahydronaphthalene )