ContaminantDB: Showing structure for CHEM028500: Acetoxyacetone

11593
  -OEChem-09042106133D

16 15  0     0  0  0  0  0  0999 V2000
   -0.5501   -0.3774    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -1.3239   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    1.3025   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.5793   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -0.1000   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.8071    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.1180    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -1.0056    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    1.1967   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    1.2043    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575    0.2078    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328    1.4366   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    1.4275    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -1.6104    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.6169   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -0.5952    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11593

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
20
13
21
4
17
5
7
8
3
19
2
15
16
11
14
9
6
18
22
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.57
3 -0.57
4 0.34
5 0.45
6 0.06
7 0.66
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00002D4900000001

> <PUBCHEM_MMFF94_ENERGY>
5.5761

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339633550841163465
11062470 55 17095515236259444015
12897270 3 18410291453628648980
12932764 1 18412832373455530952
14325111 11 18410855455859581248
14390081 3 18413669123474589184
15310529 11 18343299275363463279
23552423 10 18261395494527255866
29004967 10 18335143098261595240
3248919 1 18410564063792834632
5460574 1 9223237342406530944

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
4.85
1.21
0.58
0.25
0.05
0
0.08
-0.01
-0.14
0
0.01
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.661

> <PUBCHEM_SHAPE_VOLUME>
92.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM028500: Acetoxyacetone

Structure for CHEM028500: Acetoxyacetone