Cannabis Compound Database: Showing structure for CDB005497 (Azadihydronaphthaline)

12164615
  -OEChem-12282221073D

19 19  0     0  0  0  0  0  0999 V2000
    0.0000   -0.5515    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    0.1612    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    0.1613    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.5458    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    1.5459   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2438   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.6134   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.6134   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.9399   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.9398    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    2.0880   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    2.0882   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3297   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013   -0.0349   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -0.0348   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -2.3980   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -2.6043    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -2.3979   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -2.6041    0.0017 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
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  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
M  END
> <PUBCHEM_COMPOUND_CID>
12164615

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.62
10 -0.3
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.34
3 0.34
4 -0.15
5 -0.15
6 -0.15
7 -0.18
8 -0.18
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 9 hydrophobe
6 1 2 3 4 5 6 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>
00B99E0700000001

> <PUBCHEM_MMFF94_ENERGY>
23.836

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17835516025328666754
14128692 85 18409738365157516204
16945 1 18410856559640107877
17990270 104 18265048226963435083
193761 8 18410855460128739940
20201158 50 18191018109039033147
20645477 70 18048869995069630247
20871998 184 18129095619864878574
20871998 22 18341338850468622214
21040471 1 17617941327171647620
23530152 11 17112697544805656503
23552423 10 18333737939423002052
241688 4 18409166580203426001
2748010 2 18411411817333346028
29004967 10 18192992849176033241

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.62
2.49
0.61
0
0.3
0
-2.73
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
413.253

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005497 (Azadihydronaphthaline)

Structure for CDB005497 (Azadihydronaphthaline)