ContaminantDB: Showing structure for CHEM006607: 3-METHYLHEXANAL

140511
  -OEChem-09042104363D

22 21  0     1  0  0  0  0  0999 V2000
    1.5200   -2.0658    0.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    1.1346   -0.3667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9563    0.6413    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -0.2935   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    0.0067   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    2.1227    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.6800    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.8660    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.6917   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    0.1323    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    1.5131    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    0.1941   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -1.2110   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.4316   -1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.6270   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    1.6747    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    2.9982    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    2.4779    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.1970    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -1.3500   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    0.2039    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -0.3700    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  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
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140511

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
27
19
4
26
16
18
15
22
24
7
21
23
6
17
11
25
13
14
5
3
8
9
10
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
22 0.06
5 0.06
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
1 7 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000224DF00000001

> <PUBCHEM_MMFF94_ENERGY>
3.9875

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.331

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18340778143089113501
18185500 45 18338520724746321278
20653091 64 18272098218121665817
20711978 78 18339631321895431789
21040471 1 17689718987973227940
23552333 60 18059585740429134521
23552423 10 18337679719074367645
23552449 11 18343299292722712901
29004967 10 18407757036392822033

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.38
1.96
0.83
3.25
0.03
-0.08
1.03
0.27
-1.46
0.44
-0.1
-0.04
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
282.141

> <PUBCHEM_SHAPE_VOLUME>
103.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006607: 3-METHYLHEXANAL

Structure for CHEM006607: 3-METHYLHEXANAL