ContaminantDB: Showing structure for CHEM007343: PROPYL MERCAPTAN

7848
  -OEChem-09042106023D

12 11  0     0  0  0  0  0  0999 V2000
    2.1264    0.1726   -0.0010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    0.5070    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -0.5745    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.1051   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    1.1468    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    1.1489   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -1.2088    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -1.2128   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.7282    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557    0.6827   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -0.7255   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121    0.8007   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
M  END
> <PUBCHEM_COMPOUND_CID>
7848

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
12 0.18
3 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00001EA800000001

> <PUBCHEM_MMFF94_ENERGY>
-1.1106

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223230749795268385
16714656 1 18273216417056973710
20096714 4 18411699906870863800
21015797 1 9222355538444580707
5460574 1 9295291642315299648

> <PUBCHEM_SHAPE_MULTIPOLES>
86.17
3
0.79
0.64
0.26
0.01
0
-0.12
0
0.04
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
130.506

> <PUBCHEM_SHAPE_VOLUME>
63.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007343: PROPYL MERCAPTAN

Structure for CHEM007343: PROPYL MERCAPTAN