ContaminantDB: Showing structure for CHEM004382: Dimethyl chlorothiophosphate

17304
  -OEChem-10091907383D

13 12  0     0  0  0  0  0  0999 V2000
   -0.7373   -1.5743    1.3631 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -1.1843   -1.8193 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.3660   -0.0686 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -0.0971    0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    1.0456    0.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    0.9478   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.2283   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    0.9454    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    1.9122    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.7922   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.3730    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    1.3646   -1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    2.1265    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17304

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
3
8
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.32
2 -0.68
3 1.54
4 -0.55
5 -0.55
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000439800000001

> <PUBCHEM_MMFF94_ENERGY>
7.1168

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17845643897319736159
20096714 4 18338511946044223344
21040471 1 18186807945792996040
23211744 41 18337672988618106053
23552449 11 17542495042781590601
24536 1 18043231630458290560
5084963 1 18267294340061098368
5943 1 13729485697631013295
68250623 7 18341043030327672687

> <PUBCHEM_SHAPE_MULTIPOLES>
141.89
2.4
1.73
1.51
1.1
0.03
0.28
-1.36
-0.16
-0.73
0.11
-0.36
1.07
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
220.154

> <PUBCHEM_SHAPE_VOLUME>
104.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004382: Dimethyl chlorothiophosphate

Structure for CHEM004382: Dimethyl chlorothiophosphate