ContaminantDB: Showing structure for CHEM006596: 6-METHYL-3,5-HEPTADIEN-2-ONE

5370101
  -OEChem-10111911093D

21 20  0     0  0  0  0  0  0999 V2000
    2.5732    1.3067    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.0534    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.6298    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -0.7736    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.4488   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    0.0346   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -0.6427    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.0799   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -0.7706   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -1.7187    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -1.8597   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724   -0.4923   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500   -0.5275    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    1.7564    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    1.8219   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923    1.9567    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    1.1184   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -1.7272    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.3167   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5389   -1.7766   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -0.8358    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  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
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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>
5370101

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
17 0.15
18 0.15
2 -0.28
3 -0.15
4 0.14
5 0.14
6 -0.15
7 -0.14
8 0.49
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
3 2 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051F0F500000001

> <PUBCHEM_MMFF94_ENERGY>
12.9549

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18410013234221499764
12932764 1 17418364805358403847
14325111 11 18410575084668366658
14390081 3 18410572885787685361
1986462 14 18409733919681826591
20279233 1 8718827595650790280
23402539 116 18342165670781203039
3248919 1 16950572077188835987

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.92
1.21
0.61
0.87
0.39
0
-0.62
0
-0.28
0
-0.03
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.761

> <PUBCHEM_SHAPE_VOLUME>
113

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006596: 6-METHYL-3,5-HEPTADIEN-2-ONE

Structure for CHEM006596: 6-METHYL-3,5-HEPTADIEN-2-ONE