SynCED: Showing structure for CHEM003969: beta-Propiolactone

2365
  -OEChem-09292111513D

9  9  0     0  0  0  0  0  0999 V2000
   -0.2927    1.0153    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.0418   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -1.0840    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    0.1543   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.0438   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -1.6982   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -1.6976    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.3000   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    0.3002    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2365

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.41
2 -0.57
3 0.05
4 0.26
5 0.67

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
4 1 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000093D00000001

> <PUBCHEM_MMFF94_ENERGY>
5.4853

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222971260592719587
16714656 1 18410584976136331062
20096714 4 18409731720663845528
21015797 1 9221501222262801291
21040471 1 18338516322536549221
5943 1 16596125717825161155

> <PUBCHEM_SHAPE_MULTIPOLES>
91.16
1.72
1.01
0.58
0.41
0.09
0
-0.02
0
-0.2
0
-0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
176.83

> <PUBCHEM_SHAPE_VOLUME>
55.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM003969: beta-Propiolactone

Structure for CHEM003969: beta-Propiolactone