ContaminantDB: Showing structure for CHEM065370: Allyl isobutyrate

85071
  -OEChem-10051903123D

21 20  0     0  0  0  0  0  0999 V2000
   -0.4617    0.2878   -0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -1.4869    0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.4526   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    1.3649    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -0.4393   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.3849    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -0.3834    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    0.4793    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    0.1100   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    1.0611   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    1.9973    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    0.7855    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    2.0195    1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.1632   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.1111   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -1.0616   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237   -1.3543   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -0.5463    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    1.4632    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    0.7832   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -0.8612   -1.0999 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  6  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 10  1  0  0  0  0
  4 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
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
7
30
38
39
27
5
41
37
10
36
2
24
34
14
21
31
28
32
23
35
16
20
42
11
13
3
18
4
12
25
43
9
19
17
15
8
40
6
29
26
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.06
6 0.66
7 0.42
8 -0.29
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
3 3 4 5 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>
00014C4F00000001

> <PUBCHEM_MMFF94_ENERGY>
7.1087

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14273458084925945261
12897270 3 18410577279686792257
12932741 1 18339371854167751747
12932764 1 18409727335918857293
14325111 11 18409451422550255067
14390081 3 18409165519726233769
170605 34 18201150061417838616
21040471 1 18115313400730075066
230 275 18334572460185072664
23235685 24 17603589637885088014
3248919 1 16917076563544979671

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
5.9
1.12
0.88
4.16
0.09
0.04
0.72
1.5
-0.77
-0.23
-0.2
-0.09
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.652

> <PUBCHEM_SHAPE_VOLUME>
110.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM065370: Allyl isobutyrate

Structure for CHEM065370: Allyl isobutyrate