Cannabis Compound Database: Showing structure for CDB005856 (Methylindole)

11781
  -OEChem-12282221573D

19 20  0     0  0  0  0  0  0999 V2000
    1.5674    0.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907    0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -1.7505    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -1.2114   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    1.5470   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    1.1743    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -0.1440    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -2.8311    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -1.1321    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    2.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -2.2341   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    1.2378   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    2.1295   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    2.1297    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    1.9880    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886   -0.3474    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11781

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 -0.15
4 -0.15
5 -0.3
6 -0.15
7 -0.15
8 0.26
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
5 1 2 3 4 5 rings
6 2 3 6 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>
00002E0500000001

> <PUBCHEM_MMFF94_ENERGY>
17.684

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.315

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10723106391521401965
12524768 44 18410015403369751991
12897270 3 18410856581151614445
16945 1 18266740177615883367
18185500 45 18411417353757148119
19973954 147 18339081488619274745
21040471 1 18338799025942484802
23552423 10 18334859389685794623
241688 4 17115511740495640738
2748010 2 18410294739283911751
29004967 10 18261118495085634035
369184 2 16298373712573816177
5084963 1 18201434710280305563
528886 8 18339357590565414049

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.33
1.88
0.61
0.07
0.02
0
0.64
0
-0.41
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.629

> <PUBCHEM_SHAPE_VOLUME>
112.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005856 (Methylindole)

Structure for CDB005856 (Methylindole)