ContaminantDB: Showing structure for CHEM006651: METHYL 2-METHYLTHIOBUTYRATE

65285
  -OEChem-10091916083D

20 19  0     1  0  0  0  0  0999 V2000
   -1.6350   -0.6675    0.8653 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.2343   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    0.4927    0.4816 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0621   -0.2164   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    2.0089    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.7299    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    0.0665   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659   -0.1885    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    0.2479    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.0223   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    0.1490    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    2.3161   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    2.5176    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    2.3652    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.1858   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -2.1585   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -2.0103    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.8990   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203   -0.5305    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -0.6452   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  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  9  1  0  0  0  0
  4  6  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
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65285

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
22
44
27
15
36
3
5
29
38
13
31
40
37
30
32
34
23
35
7
41
10
8
45
39
20
21
33
19
9
4
2
18
42
14
24
43
17
6
28
11
16
12
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
3 0.06
7 0.65
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000FF0500000001

> <PUBCHEM_MMFF94_ENERGY>
6.7338

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18041277772488986067
12932764 1 18269848656434159031
137420 1 11653398051449494320
16714656 1 16805324370840934323
20201158 50 18260549983097278138
20653091 64 18201731685735900459
20711978 78 18338786905344244124
21040471 1 17691689313010597688
23211744 25 12397738608328184337
23552449 11 18341617031263257283
29004967 10 18411418406082054130
5084963 1 13614257978620086883

> <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.61
1.62
0.95
2.35
0.33
0.15
-1.07
-0.13
-1.21
-0.23
0.24
0.03
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.959

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006651: METHYL 2-METHYLTHIOBUTYRATE

Structure for CHEM006651: METHYL 2-METHYLTHIOBUTYRATE