ContaminantDB: Showing structure for CHEM033742: 1-(Methylthio)propane

19754
  -OEChem-10201915423D

15 14  0     0  0  0  0  0  0999 V2000
    1.3780   -0.7517   -0.0045 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -0.4998    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    0.3291   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916    0.3937    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    0.5287    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -1.1626   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.1327    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    0.9521   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.9847    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    1.0194   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.2150    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    1.0490    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    1.1489    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    1.1554   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.0553    0.0141 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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19754

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
4
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
3 0.23
5 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 hydrophobe
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00004D2A00000001

> <PUBCHEM_MMFF94_ENERGY>
2.1995

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9367340435859788527
14390081 3 18344143704541291152
16714656 1 18272370875477523245
20096714 4 18341049700569606098
29004967 10 17385730179148687240
5460574 1 9295289439002371047

> <PUBCHEM_SHAPE_MULTIPOLES>
106.75
4.08
0.91
0.63
0.11
0.08
0
-0.8
0.02
-0.2
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
164.287

> <PUBCHEM_SHAPE_VOLUME>
77.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM033742: 1-(Methylthio)propane

Structure for CHEM033742: 1-(Methylthio)propane