Cannabis Compound Database: Showing structure for CDB005809 (1,2-dimethyl-1H-Indole)

13408
  -OEChem-12282221513D

22 23  0     0  0  0  0  0  0999 V2000
    1.1618    0.6781    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.4768    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -0.9037   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.5241   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699   -1.5223   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    1.4017    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    1.9750   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.3871   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.6196    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    0.8989    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -0.4737    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -2.5847   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    2.4721    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    2.2740    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    1.9162   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    2.7013   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -2.4544   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -1.6580    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069   -0.2620   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -0.0360    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    1.5904    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -0.8408    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13408

> <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
17 0.15
2 -0.15
21 0.15
22 0.15
4 -0.33
5 -0.15
6 -0.15
7 0.26
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
5 1 2 3 4 5 rings
6 2 3 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000346000000001

> <PUBCHEM_MMFF94_ENERGY>
20.5293

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.315

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336264557045621133
12032990 46 18340212873542577078
12897270 3 18409728473821427247
14325111 11 18410855481666470688
16945 1 18410575050419508519
193761 8 17978229688081855522
19973954 147 18410576222898159553
20201158 50 18411980226343246255
21040471 1 18194683902212010596
21501502 16 18339644550178542237
2334 1 18194402418539792365
23402655 69 18124014747343926757
23463225 33 18263360283652695314
23552423 10 18261955253288171871
23559900 14 18270403781542950686
2748010 2 18266177412330121205
369184 2 18411135857316040035
5084963 1 18273214205148848787
528886 8 18339356370800061195
53812653 166 18341325587704298096
7364860 26 18271526511136187560

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.17
1.83
0.61
0.59
0.43
0
-0.17
0
0.24
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.61

> <PUBCHEM_SHAPE_VOLUME>
124.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005809 (1,2-dimethyl-1H-Indole)

Structure for CDB005809 (1,2-dimethyl-1H-Indole)