ContaminantDB: Showing structure for CHEM007741: 2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL ACETALDEHYDE

1252759
  -OEChem-10091913073D

27 27  0     1  0  0  0  0  0999 V2000
    3.8178    0.3839   -0.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -0.6645   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -0.0585    0.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4008    1.4126   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955    0.5754    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.6983    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -0.7709   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -1.2491   -1.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -1.7448    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    0.5147   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -0.0972    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -0.0576    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    1.5738   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    2.0510    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    2.6986    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -1.8035    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -0.8035   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961   -1.5636   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -0.5204   -2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494   -2.1326   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -2.1742    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -2.5646    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -1.3416    1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    1.5160   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.0221    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364   -0.0386   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.0630    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 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
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1252759

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.45
15 0.15
2 0.14
27 0.06
4 0.14
5 -0.28
6 -0.29
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00131D9700000001

> <PUBCHEM_MMFF94_ENERGY>
24.2962

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17988923405583513330
13024252 1 17894347778468615763
13214271 11 18337673126257136306
14325111 11 18266177240510577177
14993402 34 18201710752429368029
15310529 11 15574981849917065952
16945 1 18335432235402017529
193761 8 17904765827435997097
20871998 184 18272656778592188799
23235685 24 18410005507654384113
23402539 116 18338784637596302180
23402655 69 18052236420833302989
23552423 10 17971192762187869564
2748010 2 18122618620087852737
369184 2 16732979812852673864
5084963 1 18124873460796152633
528862 383 17605264073898728859
528886 8 18408599275363870658
6333449 129 18201711868841192404
68250623 7 17972616642767651145

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.44
1.66
0.93
3.32
0
-0.17
0.62
0.01
-0.68
0.06
-0.21
-0.4
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.466

> <PUBCHEM_SHAPE_VOLUME>
133.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007741: 2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL ACETALDEHYDE

Structure for CHEM007741: 2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL ACETALDEHYDE