ContaminantDB: Showing structure for CHEM006162: ISOBUTYL BUTYRATE

10885
  -OEChem-09042105583D

26 25  0     0  0  0  0  0  0999 V2000
    0.3450    0.2134   -0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.6105    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.2981   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -0.5593   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.5073    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -0.5405   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    0.5036   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -0.1694    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.4447    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    0.8020   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689    0.6810   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -1.4211   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -0.9233    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    2.1115    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    1.1954    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    2.1533    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    0.0589   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -1.3864   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -0.9378    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629    1.3533    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.8646   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -1.0213   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -0.5705    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    0.2989    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    1.6462    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851    1.1952   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 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
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  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>
10885

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
7 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 3 5 6 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>
00002A8500000001

> <PUBCHEM_MMFF94_ENERGY>
4.904

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17561365075700634317
12932764 1 14707481559763852214
14252887 29 8934999299780660484
14325111 11 18409448094161649207
14390081 3 18412543240641919304
18186145 218 18411695478654119157
190213 19 16486976197813719285
20201158 50 18273501156557151294
20281407 28 8862944991445259957
20645477 70 17988647354649610950
21119208 17 17131833148907083685
212847 35 18335140873526895900
21293036 1 13110959825245506205
22485316 2 8790886268084257633
22959321 54 18130788983736024080
23402539 116 18201430363900035213
23402655 69 18131068220965987077
366044 4 18334858307681252603

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
8.12
1.23
0.67
2.72
0.07
-0.01
1.71
0.48
-0.38
-0.21
-0.11
0.03
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.821

> <PUBCHEM_SHAPE_VOLUME>
125

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006162: ISOBUTYL BUTYRATE

Structure for CHEM006162: ISOBUTYL BUTYRATE