ContaminantDB: Showing structure for CHEM009611: 2-Chloro-1-(1-chlorocyclopropyl)ethanone

11062580
  -OEChem-10091917093D

14 14  0     0  0  0  0  0  0999 V2000
    1.2270   -1.7700    0.7111 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770   -0.3198   -0.1940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773    1.0161    1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.1668    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    0.2272   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    0.8474    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    0.3102    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.1443   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.8609   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -0.4676   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586    0.5668    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.8897    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -1.1143   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.5974   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  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
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11062580

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
8
12
26
3
14
13
23
9
18
19
15
10
11
21
6
2
24
7
25
4
27
5
16
17
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.23
10 0.1
11 0.1
12 0.1
2 -0.29
3 -0.57
4 0.23
5 -0.2
6 -0.2
7 0.51
8 0.35
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00A8CD3400000001

> <PUBCHEM_MMFF94_ENERGY>
12.1435

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16702008803776247783
12897270 3 18040433321641350975
14128692 85 18264479598905239650
15310529 11 18334568036706056213
21040471 1 17969507185203260150
23552333 60 18413103935721679603
23552423 10 18261955124697797695
24536 1 16951142676458022916
29004967 10 18040995154834742197
3248919 1 17603298259278165245
5084963 1 18334867120901006868

> <PUBCHEM_SHAPE_MULTIPOLES>
162.51
3.44
1.29
1.08
2.62
0.8
0.05
-0.03
-0.47
-0.78
0.11
0.01
-0.23
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.714

> <PUBCHEM_SHAPE_VOLUME>
105.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009611: 2-Chloro-1-(1-chlorocyclopropyl)ethanone

Structure for CHEM009611: 2-Chloro-1-(1-chlorocyclopropyl)ethanone