ContaminantDB: Showing structure for CHEM026566: 4-Penten-2-one

83797
  -OEChem-09042103543D

14 13  0     0  0  0  0  0  0999 V2000
   -0.9554   -1.3151   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.7872   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -0.0852   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    0.6480    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.0433   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    0.0083    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.4501    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.4009   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241    1.2832    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    1.2538   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041   -0.0716    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -0.7108   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -0.6126    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.6640    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83797

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
12
8
15
13
11
4
16
14
3
5
7
1
9
10
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
12 0.15
13 0.15
14 0.15
2 0.2
3 0.45
4 0.06
5 -0.29
6 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0001475500000002

> <PUBCHEM_MMFF94_ENERGY>
2.5723

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10591771982219914428
14390081 3 17203886357794056008
16714656 1 18334016059982814245
20096714 4 18408891741082880709
21040471 1 18339369569281989037
24536 1 17417270821311352744
29004967 10 15647054858830106308
5460574 1 9079114457738848084

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.32
0.99
0.67
0.64
0.19
0
-0.32
-0.5
-0.32
0.01
0.11
-0.03
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
210.048

> <PUBCHEM_SHAPE_VOLUME>
76.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026566: 4-Penten-2-one

Structure for CHEM026566: 4-Penten-2-one