ContaminantDB: Showing structure for CHEM044764: 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene

2736496
  -OEChem-10101915583D

15 15  0     0  0  0  0  0  0999 V2000
    2.2123   -2.6102   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    1.1880   -0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -0.6900   -1.0837 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -0.6912    1.0908 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    2.4515    0.0007 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    0.1431   -0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -0.0007   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831   -1.1865   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    1.2283   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -0.0461   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -1.1434   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.2715   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707    0.0856   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023   -2.1423   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    2.1627   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2736496

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 1.16
11 0.18
12 0.19
13 0.19
14 0.15
15 0.15
2 -0.34
3 -0.34
4 -0.34
5 -0.19
6 -0.19
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0029C17000000001

> <PUBCHEM_MMFF94_ENERGY>
17.1869

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338518659146419030
10130415 120 18045782290828057307
11471102 22 18263100914582253939
12932764 1 17917710205962377947
13380535 76 18052813943093177120
14325111 11 18338797934904993925
16945 1 18410575114880921730
17990270 104 18409165476396746218
193761 8 17762338007662292836
19973954 147 18408889520811713473
20201158 50 18334574633385685907
20645477 70 18339071602143045671
20871998 22 18054230925671196942
21040471 1 17978511163274921956
2334 1 17834394901414862190
23402655 69 18267851814733246413
23552423 10 18412261757133179479
241688 4 17977950081663637482
2748010 2 18123182412192253446
5084963 1 18059289971658714321
528886 8 18411132528478982929
63268167 104 18339927021629779345
7364860 26 18342454833559384674
81228 2 17474113098840542250

> <PUBCHEM_SHAPE_MULTIPOLES>
233.03
4.43
2.2
0.71
1.69
0.12
0
-0.82
0.01
-1.71
0
0.34
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.151

> <PUBCHEM_SHAPE_VOLUME>
134.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044764: 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene

Structure for CHEM044764: 1-chloro-2,3-difluoro-5-(trifluoromethyl)benzene