ContaminantDB: Showing structure for CHEM025179: 3-Ethyl-1,2-cyclopentanedione

114535
  -OEChem-09042103303D

19 19  0     1  0  0  0  0  0999 V2000
   -0.6464    1.9528    0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    0.1312   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.0051    0.3922 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4370   -1.3987   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -1.6105    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    0.6010   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    0.7548    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -0.2212   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698   -0.2044   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251   -0.0462    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -2.1867    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -1.4475   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -1.9551    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -2.2928   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    1.6254    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    0.6811   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.3056    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -1.2057   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    0.2979   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  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  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114535

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
5 0.06
7 0.51
8 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
5 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0001BF6700000001

> <PUBCHEM_MMFF94_ENERGY>
7.6022

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411702084324188052
14325111 11 18410293618540053452
16714656 1 18411419526825853578
16945 1 18410578370450307874
193761 8 17690280413255054329
21040471 1 18410851066513878539
23235685 24 18410006619982205565
23402655 69 18195789792821510685
23552423 10 18115869783752301734
2748010 2 18123467438758732158
29004967 10 18340214088622345299
369184 2 18412261770208011346
5084963 1 18201157663662705936

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.56
1.57
0.63
1.87
0.07
0.01
-0.03
-0.24
-0.44
0.01
0.05
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.929

> <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 CHEM025179: 3-Ethyl-1,2-cyclopentanedione

Structure for CHEM025179: 3-Ethyl-1,2-cyclopentanedione