ContaminantDB: Showing structure for CHEM005705: ETHYL THIOACETATE

61171
  -OEChem-09042103283D

14 13  0     0  0  0  0  0  0999 V2000
   -0.2971    0.8872   -0.0078 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -1.3072    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478   -0.4156   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    0.1833    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.0822    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.7345    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.0327   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -1.0556    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    0.7868    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    0.8106   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -0.6157    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.3575    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    1.3579   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    0.0638    0.0075 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  5  2  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
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61171

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
12
5
2
14
13
3
7
6
9
4
11
16
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
3 0.23
5 0.65
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 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>
0000EEF300000001

> <PUBCHEM_MMFF94_ENERGY>
2.751

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295282846280390661
14390081 3 18272931647998888409
16714656 1 18343022224155627228
20096714 4 18341612671887146060
21040471 1 18266740358247076934
23552333 60 18340768139450917874
29004967 10 18259710003463188905
5460574 1 9295292742011634689

> <PUBCHEM_SHAPE_MULTIPOLES>
121.46
3.91
1.1
0.62
1.4
0.14
0
-0.41
0.02
-0.33
0
0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
201.013

> <PUBCHEM_SHAPE_VOLUME>
84

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005705: ETHYL THIOACETATE

Structure for CHEM005705: ETHYL THIOACETATE