ContaminantDB: Showing structure for CHEM006045: 1-HYDROXY-2-BUTANONE

521300
  -OEChem-09042103473D

14 13  0     0  0  0  0  0  0999 V2000
   -2.4281   -0.1000   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -1.2761    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.7674    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -0.0460    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -0.1013   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    0.7559    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.3917    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    1.4195   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.7582    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -0.7329   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    0.5216   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    1.3733    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    1.3863   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    0.4645   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521300

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
14 0.4
2 -0.57
3 0.06
4 0.45
6 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 5 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>
4

> <PUBCHEM_CONFORMER_ID>
0007F45400000001

> <PUBCHEM_MMFF94_ENERGY>
0.5669

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18335422378415137020
20096714 4 18409729581865129624
21040471 1 18410575102038159400
29004967 10 14189577454970392420
5460574 1 9223232944539478340

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.11
1.01
0.58
0.14
0.13
0
-0.12
0.02
-0.01
0
0.04
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
197.735

> <PUBCHEM_SHAPE_VOLUME>
73.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006045: 1-HYDROXY-2-BUTANONE

Structure for CHEM006045: 1-HYDROXY-2-BUTANONE