ContaminantDB: Showing structure for CHEM013205: 1-(1-Chlorocyclopropyl)ethanone

13214306
  -OEChem-10101914583D

14 14  0     0  0  0  0  0  0999 V2000
    1.0598    1.7802    0.3392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -0.4301    1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    0.1324    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.6814   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -0.9926    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654   -0.0539    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    0.2453   -1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.2534   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -1.3878   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -1.9016    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -0.7725    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    1.0415   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -0.6583   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    0.5803   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  6  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
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13214306

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.1
11 0.1
2 -0.57
3 0.23
4 -0.2
5 -0.2
6 0.51
7 0.06
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00C9A26200000001

> <PUBCHEM_MMFF94_ENERGY>
11.3036

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13781770014036678168
20096714 4 17986402302192416064
21040471 1 16516231930307144751
24536 1 17846500352458720511
29004967 10 18341624663441280234
5084963 1 17907290314639013248
5943 1 13479670097374552657

> <PUBCHEM_SHAPE_MULTIPOLES>
140.06
2.17
1.36
1.12
0.72
0.7
0.01
-0.15
0.19
-0.81
-0.02
0.33
-0.18
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
262.822

> <PUBCHEM_SHAPE_VOLUME>
89.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013205: 1-(1-Chlorocyclopropyl)ethanone

Structure for CHEM013205: 1-(1-Chlorocyclopropyl)ethanone