ContaminantDB: Showing structure for CHEM006612: 5-METHYLHEXANOIC ACID

12344
  -OEChem-09042103523D

23 22  0     0  0  0  0  0  0999 V2000
    3.6791    0.6571    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -1.2379   -0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -0.0990   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.7049    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -0.0949   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -1.3597    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505    0.7849   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    0.7118    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -0.0672   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -0.4027   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    1.5992   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    1.0580    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292   -0.9954    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -0.4337   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -1.8484    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -2.0923    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.1250    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    1.1106    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    0.2444   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    1.6781   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.9882    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.6238   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    0.1334    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 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  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12344

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
8
9
5
6
7
2
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
23 0.5
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
3 3 6 7 hydrophobe
4 3 4 5 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>
0000303800000001

> <PUBCHEM_MMFF94_ENERGY>
5.3562

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.457

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18201718444541786493
12932764 1 17131826581865145160
14325111 11 18411136939410395775
20201158 50 18413108350890154355
20279233 1 18411700988891450999
20645477 70 18059855004639983558
22485316 2 18408599262283939154
3248919 1 18335415785577027629

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.68
1.18
0.67
1.01
0.31
-0.01
-0.26
-0.03
-0.37
-0.07
-0.09
0.04
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.85

> <PUBCHEM_SHAPE_VOLUME>
111.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006612: 5-METHYLHEXANOIC ACID

Structure for CHEM006612: 5-METHYLHEXANOIC ACID