ContaminantDB: Showing structure for CHEM007344: PROPYL 2-MERCAPTOPROPIONATE

22251515
  -OEChem-09042104413D

21 20  0     1  0  0  0  0  0999 V2000
   -3.2968    0.6515   -0.7639 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -0.3137   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585    1.3899    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.5338   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    0.3138    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -0.4639   -0.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7182    0.3390    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    0.0649    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -1.4477    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.5485    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -0.6403   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.3992    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    1.3156   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -0.9970   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.0648   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    0.1431    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -0.5638   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -0.9378    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -2.0539    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -2.1343    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346   -0.2963   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22251515

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
80
15
76
88
47
43
81
26
62
74
58
59
71
49
52
53
24
46
8
77
73
39
55
75
87
84
45
60
56
38
51
50
36
54
30
10
42
72
79
86
85
5
9
34
70
28
57
78
48
6
16
33
68
67
35
32
14
65
82
40
17
2
61
11
12
69
29
64
27
31
7
63
3
44
18
21
23
20
37
83
25
13
4
66
19
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
2 -0.43
21 0.18
3 -0.57
5 0.28
6 0.29
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 8 hydrophobe

> <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>
015387FB00000001

> <PUBCHEM_MMFF94_ENERGY>
7.2172

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334853905138989436
12716758 59 18260541251633967507
12932764 1 16443615870040223284
14325111 11 18259985985419379446
14390081 3 9007064538923665598
20201158 50 18343018878407921078
20211469 26 15339112451015989637
20279233 1 18273215296366168486
20281407 28 17847061090672776470
20645477 70 17917148282743985614
20653085 51 17022908951564974325
22959321 105 18261395606444117678
23402539 116 18261662715193119053
3248919 1 18341338816409187494

> <PUBCHEM_SHAPE_MULTIPOLES>
177.33
6.53
1.17
0.82
5.03
0.2
-0.02
0.05
0.94
-0.95
-0.22
-0.28
-0.06
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.212

> <PUBCHEM_SHAPE_VOLUME>
117.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007344: PROPYL 2-MERCAPTOPROPIONATE

Structure for CHEM007344: PROPYL 2-MERCAPTOPROPIONATE