Cannabis Compound Database: Showing structure for CDB005808 (4-Deuterio-1,3-dimethylindole)

70130
  -OEChem-12282221503D

22 23  0     0  0  0  0  0  0999 V2000
    1.1231    1.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -1.0382    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    0.1456    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    1.3410   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.4857   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    2.5745   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -2.3917   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493    0.5608    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.8310    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    0.3381   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    2.4241   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -2.5713   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    2.6770   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    3.0357   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    3.0359    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -2.9499    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -2.9489   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -2.3532    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    1.0485    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -1.4164    0.0002 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  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 11  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 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>
70130

> <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
2 -0.15
21 0.15
22 0.15
4 -0.18
5 -0.3
6 -0.15
7 -0.15
8 0.26
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 7 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>
000111F200000001

> <PUBCHEM_MMFF94_ENERGY>
19.1444

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.315

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10125126560084963044
12524768 44 18334574685183593799
12897270 3 18266178516305579845
14648413 74 18408604764332243777
16945 1 18410574006715984391
17990270 104 18410572868528811843
193761 8 18410575114880856775
19973954 147 18410857659452136713
21040471 1 17762056944712474144
2334 1 17834394901103554373
23552423 10 18409450323096786079
241688 4 18050567339651590408
2748010 2 18194960734218233158
5084963 1 17986680465733296384
63268167 104 18337393738365577785
7364860 26 18342176687082101584

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
3.29
2.51
0.61
1.1
0.49
0
-0.51
0
-1.44
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.694

> <PUBCHEM_SHAPE_VOLUME>
124.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005808 (4-Deuterio-1,3-dimethylindole)

Structure for CDB005808 (4-Deuterio-1,3-dimethylindole)