ContaminantDB: Showing structure for CHEM008909: 1,4-Benzenedicarbonyl dichloride

80702
  -OEChem-10091909393D

14 14  0     0  0  0  0  0  0999 V2000
   -2.2199   -1.9059   -0.0262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.0839   -0.0024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    2.0277    0.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.3359   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.0505   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563    0.9961   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.2701   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -1.7764    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -1.1161    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    1.1351   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    2.0773   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -2.8571    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -1.6947    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    0.8490   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80702

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00013B3E00000001

> <PUBCHEM_MMFF94_ENERGY>
26.0723

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337107994091070508
12423570 1 17053562029866223743
13380535 21 18339373976071441494
13380535 76 18338790130933437006
16945 1 18266460008509814198
193761 8 18410292467331036782
20871998 184 18200035177933311878
21040471 1 18338516318146564980
21501502 16 18409444769841378226
23552423 10 18260265235561099062
2748010 2 18410294687934422686
5084963 1 18129388274799462714
68250623 7 18408885105464293234

> <PUBCHEM_SHAPE_MULTIPOLES>
203.67
3.8
2.22
0.65
1.87
0.14
-0.01
0.67
0.05
-1.35
0.18
-0.03
0.03
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.933

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008909: 1,4-Benzenedicarbonyl dichloride

Structure for CHEM008909: 1,4-Benzenedicarbonyl dichloride