Bovine Metabolome Database: Showing structure for BMDB0004186 (3-Methyldioxyindole)

151066
  -OEChem-09032120483D

21 22  0     1  0  0  0  0  0999 V2000
    1.5743   -1.2932    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    1.0836    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    1.6136   -0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -0.6852    0.0122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3089   -0.4720    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    0.8948   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    0.7611   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.4808   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.3907    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    1.3986   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543   -0.9062    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.4764   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -1.0148   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -1.5632   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903   -2.5040   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.6256   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -2.4574    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    2.4643   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -1.4160    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -1.6058    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    0.8283   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151066

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.15
11 -0.15
12 -0.15
16 0.37
17 0.15
18 0.15
19 0.4
2 -0.57
20 0.15
21 0.15
3 -0.55
4 0.48
5 -0.14
6 0.12
7 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
5 3 4 5 6 7 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00024E1A00000001

> <PUBCHEM_MMFF94_ENERGY>
32.2376

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.536

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14450276438072728596
12524768 44 18412548682523674023
12897270 3 18341615966011056677
12932764 1 17968101850487149261
13380535 21 18340787986547552813
13380535 76 18411978095875891663
15219456 202 18272377455504668310
16945 1 18267306606487474765
17990270 104 18342460317910959383
19973954 147 18341336600016282029
20201158 50 18412825815299010903
21040471 1 18410292488795037933
21501502 16 18412262817911006215
23402655 69 18341316826741401245
23552423 10 18260553333192387143
23559900 14 17622449338385261086
241688 4 16973089787489156643
2748010 2 18338518538861045429
369184 2 18040991826345760227
5084963 1 17844809179163496315
528886 8 18271242832313441067
7364860 26 18271525308429150690

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
3.84
1.77
0.81
0.75
0.03
-0.01
0.22
0.08
-0.23
0.09
-0.34
-0.29
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.495

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0004186 (3-Methyldioxyindole)

Structure for BMDB0004186 (3-Methyldioxyindole)