ContaminantDB: Showing structure for CHEM017262: 3,5-Dichlorobenzoyl chloride

76191
  -OEChem-10091912213D

14 14  0     0  0  0  0  0  0999 V2000
    1.9176    2.8632   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -2.5072    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    1.1599    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -1.4034   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -0.1136    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -1.2468    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    1.1573    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.2950   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    0.1617   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -0.2569   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.2436    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    2.0603   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    0.2690   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76191

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 -0.15
11 0.69
12 0.15
13 0.15
14 0.15
2 -0.18
3 -0.21
4 -0.57
5 0.09
6 -0.15
7 -0.15
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001299F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.4674

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266741470664757812
10130415 120 18118403947258173147
13380535 76 18048311446955682858
14325111 11 18266458904655863265
14648413 74 18408886235040328425
15442244 35 18268712706114102225
16945 1 18410575127686656870
17990270 104 18410008836196185219
193761 8 18410855507383410023
19973954 147 18410293627277856505
20645477 70 18337945792551991351
20711985 344 17406859296826744334
20871998 22 18126005958010684310
21040471 1 17834394897120083268
21501502 16 18411418432062802333
21524375 3 17911802688926851872
23402539 116 17766542565580272735
23552423 10 18410576218703295655
241688 4 18050288068314868992
2748010 2 18195518195535779054
305870 269 18266453385654601544
3071541 12 18411423925152309836
3071541 158 18261676965462233172
63268167 104 18410581643236584105
7364860 26 18413107277390845512
81228 2 17619638986099279322

> <PUBCHEM_SHAPE_MULTIPOLES>
226.11
4.31
2.84
0.62
3.06
1.19
0
-0.88
0
-2.32
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.355

> <PUBCHEM_SHAPE_VOLUME>
136.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017262: 3,5-Dichlorobenzoyl chloride

Structure for CHEM017262: 3,5-Dichlorobenzoyl chloride