ContaminantDB: Showing structure for CHEM015974: Dibromochloroacetonitrile

593015
  -OEChem-10091911103D

6  5  0     0  0  0  0  0  0999 V2000
   -1.0717   -1.6119   -0.8161 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    1.6120   -0.8167 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    0.0006    1.7387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -0.0004   -0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.0001    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -0.0003   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  3  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
593015

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.23
3 -0.29
4 -0.56
5 0.95
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
1 4 acceptor
3 1 2 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00090C7700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1745

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.616

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14949369887041680863
16714656 1 18338504301102345221
20096714 4 17680417849762455676
21040471 1 18123167031603266572
23552449 1 18339063982512197340
24536 1 17203328901383120912
29004967 10 17830444338682269147
5943 1 14132208211135263787

> <PUBCHEM_SHAPE_MULTIPOLES>
132.25
2.02
1.7
1.43
1.44
0
0.88
0
-0.43
-1.07
-0.73
-0.5
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
208.984

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015974: Dibromochloroacetonitrile

Structure for CHEM015974: Dibromochloroacetonitrile