ContaminantDB: Showing structure for CHEM044297: vinylene carbonate

13385
  -OEChem-10101915403D

8  8  0     0  0  0  0  0  0999 V2000
    0.0338   -1.1706    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -0.6539   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    0.6536    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   -1.3501   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    1.3493    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13385

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
2 -0.23
3 -0.57
4 -0.07
5 -0.07
6 0.87
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 4 5 6 rings

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000344900000001

> <PUBCHEM_MMFF94_ENERGY>
6.9322

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222931678179303458
20096714 4 18339363092397531496
21015797 1 9294126151426283272
21040471 1 18338516468481047748
29004967 10 18333739000285056145
5943 1 13536766546625496736

> <PUBCHEM_SHAPE_MULTIPOLES>
105.87
1.83
1.11
0.56
0.53
0
0
0
0
-0.21
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
219.447

> <PUBCHEM_SHAPE_VOLUME>
60.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044297: vinylene carbonate

Structure for CHEM044297: vinylene carbonate