Cannabis Compound Database: Showing structure for CDB005606 (N-methyl-4-azaindole)

20737640
  -OEChem-12282221253D

18 19  0     0  0  0  0  0  0999 V2000
   -1.5636   -0.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    1.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -1.1897    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    1.2134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    2.8340    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -2.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -2.0824   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663   -2.0823    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -1.1439   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -1.9791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.3998    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  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  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>
20737640

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
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 -0.15
4 0.26
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>
013C6E6800000001

> <PUBCHEM_MMFF94_ENERGY>
17.6697

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.409

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339912813878035730
12897270 3 18410291423563897494
16945 1 18266740173294496836
18185500 45 18264769848536715026
21040471 1 18050568434984437956
23552423 10 18260834782362396734
241688 4 18408604746951940641
2748010 2 18411416228243497644
29004967 10 18336830904281282483
369184 2 16226053249420729408
5084963 1 18272937141303998146

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.24
1.87
0.6
0.13
0.01
0
0.66
0
-0.44
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.373

> <PUBCHEM_SHAPE_VOLUME>
108.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005606 (N-methyl-4-azaindole)

Structure for CDB005606 (N-methyl-4-azaindole)