Cannabis Compound Database: Showing structure for CDB005605 (1-Methyl-7-Azaindole)

583068
  -OEChem-12282221253D

18 19  0     0  0  0  0  0  0999 V2000
   -1.5334   -0.3565   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -1.4724   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -0.3643   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    0.9576    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857    0.9375   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.7735    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    1.1810    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -1.5264    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    1.1623    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    2.8542    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    2.1849    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -2.1095   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -2.1083    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -1.2187    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.1895    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  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>
583068

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.05
10 0.16
11 0.15
12 0.15
13 0.15
17 0.15
18 0.15
2 -0.57
3 0.11
5 -0.3
6 -0.15
7 -0.15
8 0.26
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0008E59C00000001

> <PUBCHEM_MMFF94_ENERGY>
17.2411

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.41

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340194301739576810
12423570 1 15393477056248474748
12897270 3 18410291432169610862
16945 1 18266459810761918532
18185500 45 18337390422608555634
21040471 1 18122624942390456196
23552423 10 18260833695751436630
241688 4 18408604759842162753
2748010 2 18411135861373650100
29004967 10 18336830904265406265
369184 2 18335417915886081184
5084963 1 18272655679217418656

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.26
1.86
0.6
0.1
0
0
-0.67
0
-0.43
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.51

> <PUBCHEM_SHAPE_VOLUME>
107.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005605 (1-Methyl-7-Azaindole)

Structure for CDB005605 (1-Methyl-7-Azaindole)