ContaminantDB: Showing structure for CHEM005484: 2,5-DITHIAHEXANE

23110
  -OEChem-09042104003D

16 15  0     0  0  0  0  0  0999 V2000
   -2.0509   -0.7943   -0.0029 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    0.7943    0.0061 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.3772   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -0.3770    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021    0.4055    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.4057   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    0.9891   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    1.0311    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -0.9923    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -1.0278   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    1.0328    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -0.1273    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    1.0333   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569    0.1269   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -1.0294   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.0370    0.8866 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
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23110

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
11
4
10
12
3
6
2
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.46
3 0.23
4 0.23
5 0.23
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00005A4600000001

> <PUBCHEM_MMFF94_ENERGY>
9.3174

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15697999634643606872
12932764 1 15792001328940580875
14325111 11 18410855507404470050
14390081 3 18342736347159347433
20651381 32 18273214205196347352
20719005 15 18410575093791148651
5460574 1 9295294940718301184

> <PUBCHEM_SHAPE_MULTIPOLES>
131.18
5.98
0.97
0.64
0
0
0
0
-0.01
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
197.861

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005484: 2,5-DITHIAHEXANE

Structure for CHEM005484: 2,5-DITHIAHEXANE