Cannabis Compound Database: Showing structure for CDB006012 (3-Methyl-7-azaindole)

10931471
  -OEChem-12282222173D

18 19  0     0  0  0  0  0  0999 V2000
   -0.7399   -1.7225   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -1.1913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.4479    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.3177    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -0.8417   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -1.0288    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    1.4179   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    1.2098   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -1.5572    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -2.7294   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    2.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    2.0470    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    2.0459   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    1.0388    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    2.0002   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -0.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10931471

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.03
10 0.16
11 0.15
12 0.27
13 0.15
17 0.15
18 0.15
2 -0.57
4 -0.18
5 0.11
6 -0.3
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 5 7 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>
2

> <PUBCHEM_CONFORMER_ID>
00A6CD0F00000001

> <PUBCHEM_MMFF94_ENERGY>
15.5687

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.484

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16525231759234501637
14325111 11 18410855447591711845
16945 1 18266740379447613318
18185500 45 18410291428048775202
19973954 147 18337955704623879549
21040471 1 18410856572598674404
23402655 69 18269259185321903837
23552423 10 18261393407362878734
23559900 14 18343032073755275636
241688 4 16827283537581530515
2748010 2 18411140229350089382
29004967 10 18334580182646761376
369184 2 17489587921525931480
5084963 1 18129104583308358514
528886 8 18339074895781204472

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.37
1.77
0.6
0.1
0.03
0
-0.73
0
0.27
0
0.01
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.16

> <PUBCHEM_SHAPE_VOLUME>
106.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB006012 (3-Methyl-7-azaindole)

Structure for CDB006012 (3-Methyl-7-azaindole)