ContaminantDB: Showing structure for CHEM005646: ETHYL 3-MERCAPTOBUTYRATE

9833996
  -OEChem-09042104273D

21 20  0     1  0  0  0  0  0999 V2000
   -2.2283    1.1583    1.1842 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -0.4667    0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    1.2526   -0.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.0344   -0.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8446   -0.7720   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -1.0192   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    0.1490   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    0.2726   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -0.5402    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    0.5356   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.3609    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321   -1.4688   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -0.5042   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -1.5995    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -1.7300   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    0.4708   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    1.2232    0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    2.0204    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -0.0033    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -0.7620    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018   -1.5019    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9833996

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
54
56
61
67
13
52
23
72
8
58
21
57
31
70
33
42
60
74
73
19
28
17
51
16
69
41
4
40
65
18
34
22
26
20
63
30
27
24
48
46
35
25
43
15
59
7
53
50
62
44
71
29
64
68
38
1
49
2
39
47
32
12
66
45
10
14
9
6
11
5
55
36
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
18 0.18
2 -0.43
3 -0.57
4 0.23
5 0.06
7 0.66
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00960E0C00000003

> <PUBCHEM_MMFF94_ENERGY>
8.875

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15502370127851917574
13839132 238 16915397506315860233
14325111 11 18060421287598509866
14390081 3 16988844942948444792
20201158 50 15647049348218111594
20211469 26 18411130338167111071
20281407 28 16732702752996887498
20711985 327 18187088355828768700
23402539 116 17418363697847601069
29004967 10 16950288398862286412
3248919 1 18272091591055491982
5084963 1 18334013934348399629

> <PUBCHEM_SHAPE_MULTIPOLES>
177.33
5.92
1.19
0.92
3.31
0.26
-0.04
-0.88
1.68
-0.96
0.15
0.05
0.23
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.087

> <PUBCHEM_SHAPE_VOLUME>
117.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005646: ETHYL 3-MERCAPTOBUTYRATE

Structure for CHEM005646: ETHYL 3-MERCAPTOBUTYRATE