ContaminantDB: Showing structure for CHEM005564: 2-ETHYLBUTYL ACETATE

61448
  -OEChem-09042103583D

26 25  0     0  0  0  0  0  0999 V2000
   -1.2188   -0.0809   -0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    0.9915    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.2375   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153    1.0519    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -1.2909   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    0.6422    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    0.8022   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -1.9081    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.1925    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -0.6379   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.5148   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    2.1203    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.8519    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -1.5360   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -1.7870   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    1.7154    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    0.4503    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    0.9521   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -0.2120   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193    1.4974    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -1.7558    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -1.4932    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -2.9879    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768   -1.6989   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -0.3971   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847   -0.4159   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61448

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
6 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000F00800000001

> <PUBCHEM_MMFF94_ENERGY>
8.4526

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17749388191549053508
10857977 72 16415469468055180035
11062470 55 15574705919706334661
12932764 1 18263089825045202149
14251717 144 18334286548739357666
14325111 11 18343867744571600876
14390081 3 18131914875005225113
15775835 57 18343026575168598521
170605 34 18342740740900127404
19021347 11 18407755945819346922
20201158 50 18040151825052621091
20279233 1 17167582683179202267
20645464 45 16443067201264595721
20645477 70 18336255739958290911
20653091 64 18266456512517075418
23235685 24 18260828237053874628
23552333 60 18270683060878438226
23552423 10 18337110051575642071
3248919 1 16660371350662402629
366044 4 18339079397713883206
528862 383 18261100851471031066
581208 293 18260823804568419398

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.83
1.52
0.89
2.08
0.76
0.08
-1.14
-0.62
-0.93
0.35
0.15
0.12
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.846

> <PUBCHEM_SHAPE_VOLUME>
124.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005564: 2-ETHYLBUTYL ACETATE

Structure for CHEM005564: 2-ETHYLBUTYL ACETATE