ContaminantDB: Showing structure for CHEM022423: 3-(Methylthio)-1-propene

66282
  -OEChem-09042103563D

13 12  0     0  0  0  0  0  0999 V2000
    1.2245    0.7574    0.0388 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.4955   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.1573   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -0.3452    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.0739    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.0453   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -1.2049    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.8402   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    0.2498    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -0.9086   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -1.0371    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    0.4216    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -0.7546    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66282

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
1
5
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
12 0.15
13 0.15
2 0.37
3 -0.29
4 0.23
5 -0.3
8 0.15

> <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>
000102EA00000002

> <PUBCHEM_MMFF94_ENERGY>
3.4308

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10807932686917355852
14390081 3 12103846747899701290
16714656 1 14129059213943683930
20096714 4 18059293270119861477
29004967 10 18186519895432208864
5460574 1 9655579616842098172

> <PUBCHEM_SHAPE_MULTIPOLES>
106.75
3.84
0.84
0.71
0.36
0.08
0
-0.31
0.57
0.23
0
-0.1
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
168.92

> <PUBCHEM_SHAPE_VOLUME>
76.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022423: 3-(Methylthio)-1-propene

Structure for CHEM022423: 3-(Methylthio)-1-propene