ContaminantDB: Showing structure for CHEM041154: gamma-delta-Dioxovaleric acid

119412
  -OEChem-09042100463D

15 14  0     0  0  0  0  0  0999 V2000
   -3.4342   -0.7684    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -1.3993    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601    1.3297   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    0.2877    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.4591   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.5632   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -0.1973    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.1154    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    0.7362    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.0798    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    1.1144   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0044   -1.1569   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -1.2383    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    1.8094    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -0.3168    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119412

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
23
8
22
29
16
30
2
7
3
27
14
28
15
5
25
26
24
20
6
19
4
9
17
11
10
18
13
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
14 0.06
15 0.5
2 -0.57
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.51
8 0.66
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 8 anion

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001D27400000001

> <PUBCHEM_MMFF94_ENERGY>
5.6818

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.438

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16081367462423878774
11062470 55 13190333582529014598
12932764 1 17346586474457529419
14325111 11 18410856542465201638
14390081 3 18413669110389142768
15310529 11 18343298150293093247
170605 34 18408604777454476914
23552423 10 18263083214974729243
3248919 1 18337941308062139515
5460574 1 9223234048282633487

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
5.75
1.11
0.57
0.31
0.04
0
-0.47
-0.06
-0.16
0
0.01
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.113

> <PUBCHEM_SHAPE_VOLUME>
98

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM041154: gamma-delta-Dioxovaleric acid

Structure for CHEM041154: gamma-delta-Dioxovaleric acid