ContaminantDB: Showing structure for CHEM007664: THIODIPROPIONIC ACID

8096
  -OEChem-09042103273D

21 20  0     0  0  0  0  0  0999 V2000
    0.0053   -1.2240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -0.3468    0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.3432   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    1.4700   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    1.4706    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -0.0355    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.0401   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -0.7295    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -0.7311   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720    0.2543   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.2552    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    0.6053    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    0.6032   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.6018   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    0.5997    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -1.3706   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -1.3436    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -1.3719    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -1.3449   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    0.3062    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    0.3115   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8096

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.66
11 0.66
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 0.23
7 0.23
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 10 anion
3 3 5 11 anion
5 1 6 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001FA000000001

> <PUBCHEM_MMFF94_ENERGY>
11.5262

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411982463878678658
114248 4 15770055042490589446
13081056 2 18411981368667364420
14123238 8 18040154024091798263
14252887 29 13262674812450234442
15477762 27 10159702400259877802
177051 138 8862949381202458314
17834072 33 18342735260469285679
17834076 25 17749111093212524054
20645477 70 17988086582434792062
20719005 15 18410575088958072194
20828058 44 10737289043357781425
21119208 17 15770057232923819458
212847 35 18335140908292673252
23402539 116 18130781261299922990
23402655 69 18130790062088812900
366044 4 18410573993905500762
42788 4 18410856559639867527
449060 50 18410295800573590895
548570 60 18410572885640018245
81539 233 17917997144111635710

> <PUBCHEM_SHAPE_MULTIPOLES>
206.75
11.08
1.2
0.59
0.02
0.22
0
2.17
0
0
0
0
-0.03
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.255

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007664: THIODIPROPIONIC ACID

Structure for CHEM007664: THIODIPROPIONIC ACID