Cannabis Compound Database: Showing structure for CDB005392 (3,4,5-Trimethylisothiazole)

581460
  -OEChem-12282220473D

17 17  0     0  0  0  0  0  0999 V2000
    0.6754    1.7607   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    1.4459    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543   -0.6784    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.1228   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    0.1253    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -2.1589   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -0.2279    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082   -0.3895   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -2.5407    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -2.5598   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -2.5583   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    0.6369    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -0.9695    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.6556   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -1.1080    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.4119    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.8922   -0.9475 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
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  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
M  END
> <PUBCHEM_COMPOUND_CID>
581460

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.18
2 -0.51
3 -0.18
4 -0.14
5 0.11
6 0.18
7 0.18
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0008DF5400000001

> <PUBCHEM_MMFF94_ENERGY>
6.63

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17464239896581997941
16714656 1 18410577288234522390
18185500 45 18267864990985586455
193761 8 17689998929556540256
21040471 1 18050286165449411489
23552423 10 18045792178096129534
2748010 2 18194964041443401342
29004967 10 18408891719671237499
5084963 1 18202565089779963640

> <PUBCHEM_SHAPE_MULTIPOLES>
163.5
2.76
1.95
0.62
0.05
0.21
0
0.19
0
-0.11
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.726

> <PUBCHEM_SHAPE_VOLUME>
103.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005392 (3,4,5-Trimethylisothiazole)

Structure for CDB005392 (3,4,5-Trimethylisothiazole)