Cannabis Compound Database: Showing structure for CDB005825 (1,4-Dihydronaphthalene)

69155
  -OEChem-12282221533D

20 21  0     0  0  0  0  0  0999 V2000
    0.0335    0.7031    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -0.7031    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    1.4940   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -1.4939   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.6692    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -1.3925   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    2.1390    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    2.1387   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -2.1386   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -2.1390    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505    1.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505   -1.1978    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    2.4797   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -2.4798   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -1.2397   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69155

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
3 0.28
4 0.28
5 -0.29
6 -0.29
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 6 rings
6 1 2 7 8 9 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>
00010E2300000001

> <PUBCHEM_MMFF94_ENERGY>
16.6529

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.169

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18412267198788392607
12897270 3 18410855481618848661
14325111 11 18410856563950847457
16945 1 18410573985177824902
17844478 74 18041292023243247745
193761 8 15744724094198883526
19973954 147 18410577288013028225
20201158 50 18411416189641734279
21040471 1 18410575067652099236
23402655 69 18268977727509088717
23552423 10 18261394485230858478
241688 4 18335702676518178112
2748010 2 17978510063425430807
29004967 10 18335143115272639906
369184 2 18411135840046467595
5084963 1 18272369758717454593
528886 8 18411132558538511707
63268167 104 18410858728619451257
66348 1 18410575054635231127

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.71
1.74
0.62
0.13
0
0
0
0
0.05
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.941

> <PUBCHEM_SHAPE_VOLUME>
107.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005825 (1,4-Dihydronaphthalene)

Structure for CDB005825 (1,4-Dihydronaphthalene)