Cannabis Compound Database: Showing structure for CDB005371 (Skatole)

6736
  -OEChem-09232115493D

19 20  0     0  0  0  0  0  0999 V2000
   -0.8227    1.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -0.4196    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    0.8901    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -0.3390    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    0.9932    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.4843    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    1.1895   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -1.4737   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -1.1999    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    0.1171   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    2.7363   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    1.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -2.5165    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    2.2145   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -2.0970   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -2.0978    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206   -1.1313    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -2.0172    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    0.3152   -0.0002 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 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  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>
6736

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 -0.15
11 0.27
12 0.15
13 0.15
14 0.15
18 0.15
19 0.15
3 -0.15
4 -0.18
5 -0.3
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
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>
00001A5000000001

> <PUBCHEM_MMFF94_ENERGY>
15.7555

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339912813851642474
11206711 2 18408325492483715828
12423570 1 11255017041348591370
12524768 44 18124880057845008631
12897270 3 18410009952876898854
14128692 85 18411987965879426086
16945 1 18266740169010072548
18185500 45 18265051319244838642
19973954 147 18411139099916173644
21040471 1 18050286959991929024
23402655 69 18268412565668706477
23552423 10 18260833687124643726
241688 4 18408323259121989592
2748010 2 18411134744682120652
29004967 10 18337112366346717483
369184 2 17168425965262885642
5084963 1 18272374195613882634
528886 8 18411132515604637017

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.46
1.79
0.61
0.17
0.02
0
-0.71
0
0.24
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.256

> <PUBCHEM_SHAPE_VOLUME>
111.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005371 (Skatole)

Structure for CDB005371 (Skatole)