ContaminantDB: Showing structure for CHEM008165: 2,6-Dichlorobenzamide

16183
  -OEChem-10091909253D

16 16  0     0  0  0  0  0  0999 V2000
    0.3296    2.7334    0.0238 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -2.7269    0.0182 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.0040    1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.0152   -1.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    0.0026    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    1.2070    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -1.2090    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    1.1996   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.2163   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -0.0120   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    0.0104    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    2.1290   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -2.1516   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518   -0.0179   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    0.0192   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.0142   -1.2264 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 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  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  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16183

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.54
12 0.15
13 0.15
14 0.15
15 0.37
16 0.37
2 -0.18
3 -0.57
4 -0.8
5 0.09
6 0.18
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
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>
2

> <PUBCHEM_CONFORMER_ID>
00003F3700000001

> <PUBCHEM_MMFF94_ENERGY>
31.842

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8306585644323850425
12524768 44 17908146821201223215
16945 1 18410855460555416713
193761 8 17618221711157820497
21040471 1 18266740186263749289
23552423 10 18046071458207427823
23559900 14 18271815563041759902
241688 4 17977954475251663875
2748010 2 18411697698930496165
4369600 1 18410865368728522676
5084963 1 17988091096260244611
66348 1 18411417284937301683

> <PUBCHEM_SHAPE_MULTIPOLES>
219.26
2.96
2.68
0.79
0.04
0.01
-0.02
0
-0.07
0.08
0.04
0.41
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.574

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008165: 2,6-Dichlorobenzamide

Structure for CHEM008165: 2,6-Dichlorobenzamide