ContaminantDB: Showing structure for CHEM006725: METHYL PROPYL DISULFIDE

16592
  -OEChem-09042104063D

16 15  0     0  0  0  0  0  0999 V2000
    0.6368   -1.0045    0.3901 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -0.3530   -0.6610 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132   -0.2726    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    0.0489   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    0.6063   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.9749    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.3235    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -0.1174    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -0.1176   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    1.0992   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    0.4554   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    0.3640    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    1.6656   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    0.5855    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.7648    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    1.4087   -0.0518 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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16592

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
15
32
11
16
14
9
30
5
31
26
10
22
18
6
12
8
20
29
25
2
27
7
24
17
28
19
21
4
3
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
4 0.23
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
4 1 2 3 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>
000040D000000001

> <PUBCHEM_MMFF94_ENERGY>
-4.9927

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17603595157123791683
12932741 1 18339938063985714758
14325111 11 18409449201989002410
14390081 3 18409448068275865833
20651381 32 17632298943106276860
20765181 27 18040709234704134493
21293036 1 16773510049051356581
3248919 1 17132119013240312831
5460574 1 10879988043298434567

> <PUBCHEM_SHAPE_MULTIPOLES>
131.18
5.23
1.07
0.82
1.16
0.02
-0.03
-1.77
-0.12
-0.42
0.12
-0.24
0.03
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
198.675

> <PUBCHEM_SHAPE_VOLUME>
96.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006725: METHYL PROPYL DISULFIDE

Structure for CHEM006725: METHYL PROPYL DISULFIDE