ContaminantDB: Showing structure for CHEM056869: 2',6'-Dichloro-3'-fluoroacetophenone

2733982
  -OEChem-09172600133D

17 17  0     0  0  0  0  0  0999 V2000
   -0.6040    2.5193    0.0451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -2.3972    0.0228 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    0.9234   -0.0307 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    0.9069    1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.0084    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.7926    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664   -1.3825    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.6435    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    0.1857   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -1.9895   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -1.2052   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.9945   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -3.0721   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -1.6775   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    2.0735   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.7055   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.4572   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733982

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 -0.15
11 -0.15
12 0.06
13 0.15
14 0.15
2 -0.18
3 -0.19
4 -0.57
5 0.09
6 0.18
7 0.18
8 0.42
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0029B79E00000002

> <PUBCHEM_MMFF94_ENERGY>
30.5583

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18193552496452585087
12423570 1 17557691474498782367
12524768 44 18411981321617915991
13380535 21 18338251409112234411
13380535 220 17832713370073278396
16945 1 18194682802816687223
193761 8 18194683661577758507
20511035 2 18340200778582271279
21040471 1 18410855485908541067
21501502 16 18123756352735103825
22802520 49 18128562477205719350
2334 1 18410575102239015735
23419403 2 15600232048734186161
23552423 10 18334016072920736422
23559900 14 18271818951823911828
241688 4 17758115899795947960
2748010 2 18411140221103383919
5084963 1 17913482446293598259
5255222 1 18340769256211161600
53812653 166 18271523195189131913
66348 1 18412266103502932839
7364860 26 18272084934009533994

> <PUBCHEM_SHAPE_MULTIPOLES>
237.55
3.44
2.66
0.82
0.26
0.34
-0.03
-0.52
-0.23
-0.24
0.02
-0.5
-0.2
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.549

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056869: 2',6'-Dichloro-3'-fluoroacetophenone

Structure for CHEM056869: 2',6'-Dichloro-3'-fluoroacetophenone