ContaminantDB: Showing structure for CHEM009314: 2-Butene-1,4-diol

175854
  -OEChem-10091909483D

14 13  0     0  0  0  0  0  0999 V2000
   -2.6215   -0.7796   -0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -0.7796    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    0.3924   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    0.3923    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    0.3872    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.3872   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.3935   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    0.3933    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.2615   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    0.3980    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.2615    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    0.3981   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -1.5504    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -1.5504   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
175854

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
7
2
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
13 0.4
14 0.4
2 -0.68
3 -0.29
4 -0.29
5 0.42
6 0.42
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0002AEEE00000003

> <PUBCHEM_MMFF94_ENERGY>
2.1165

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289438865422369
14390081 3 8286193942239126238
16714656 1 17022624173684345347
20096714 4 9439394731557985972
29004967 10 17203612575140487536
5460574 1 8502658099276639172

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.88
0.85
0.66
0
0.06
0
1.07
0
0
0
0
-0.04
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
195.782

> <PUBCHEM_SHAPE_VOLUME>
73.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009314: 2-Butene-1,4-diol

Structure for CHEM009314: 2-Butene-1,4-diol