ContaminantDB: Showing structure for CHEM005558: ETHYL 4-(ACETYLTHIO)BUTYRATE

54048924
  -OEChem-09042104263D

26 25  0     0  0  0  0  0  0999 V2000
    2.4166    0.4389   -0.5918 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647    0.5534    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -1.5712   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -0.4109    0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -1.2618   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -0.1179    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -0.9660    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.4983   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    0.3490   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    1.5967    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    0.4057    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394    1.4823   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -1.5207   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.1588    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    0.7629   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    0.1459    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.8555    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.7595    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    0.1446   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159   -0.5038    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659    1.8245    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    2.4621   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909    1.4748    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    1.3681   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    1.3985   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    2.4695   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54048924

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
11 0.65
12 0.06
2 -0.43
3 -0.57
4 -0.57
6 0.06
7 0.23
8 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
4 1 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0338B89C00000001

> <PUBCHEM_MMFF94_ENERGY>
8.4483

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18412544314742361509
100836 57 18410017632304986092
10354089 29 17603872217132812204
114248 4 15339114645733715113
14123255 352 18260261932578320053
14252887 29 14129054786275565568
14897335 6 18341332219181529039
15501527 16 18413112758096299433
177051 138 8358253739721773599
17834072 32 18412266176707618820
17834072 8 18130515150059592230
17834076 25 18202002122641456740
18342897 14 18333452066769149340
20645477 56 18343868818439778543
20645477 70 16056329327674995654
20671657 53 10087637108870753539
20767249 213 18408041810558608709
20871999 31 17417801890155202631
21119208 17 16272211898790656556
212847 35 18411698790543493880
22485316 2 10087648087144369250
23402539 116 18131625708142669852
23402655 69 18343021112207399596
23557571 272 17845663662769957327
351380 3 9151166541819434693
449060 50 18335423439578046703
5104073 3 18041555940425217154
633830 44 18334576863012068798

> <PUBCHEM_SHAPE_MULTIPOLES>
233.2
11.72
1.5
0.75
0.8
0.1
0
6.58
-0.66
0.39
0.09
-0.3
-0.01
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.789

> <PUBCHEM_SHAPE_VOLUME>
150.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005558: ETHYL 4-(ACETYLTHIO)BUTYRATE

Structure for CHEM005558: ETHYL 4-(ACETYLTHIO)BUTYRATE