ContaminantDB: Showing structure for CHEM007093: 4-PENTENYL ACETATE

74096
  -OEChem-09042104383D

21 20  0     0  0  0  0  0  0999 V2000
   -1.4196   -0.5022    0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    1.2449   -0.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.3625    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    0.5693    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    0.4165    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560   -0.2025    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    0.0501   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -0.1824   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -1.0313   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -1.0560   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -0.9935    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    1.2552    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    1.1873   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    1.0886    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    1.0095   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.8029    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -1.6041    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541   -1.6831   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6989   -0.5802   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.7596   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.4039   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  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 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74096

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
16 0.15
2 -0.57
20 0.15
21 0.15
4 0.14
5 0.28
6 -0.29
7 0.66
8 -0.3
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001217000000001

> <PUBCHEM_MMFF94_ENERGY>
4.7027

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11097850791863719942
12932764 1 17703777128802369146
14325111 11 18410291410884684850
177051 138 18272651272549402286
190213 19 17847059978291908728
1986462 14 18412265021218679685
20719005 15 18410575093490526762
20828058 21 18410294713862306550
22485316 2 18201997720795876534

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
8.4
0.96
0.66
2.69
0.08
-0.01
-1.17
-0.9
-0.72
-0.02
0.25
-0.02
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
315.632

> <PUBCHEM_SHAPE_VOLUME>
110.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007093: 4-PENTENYL ACETATE

Structure for CHEM007093: 4-PENTENYL ACETATE