ContaminantDB: Showing structure for CHEM015975: Tribromoacetonitrile

3852893
  -OEChem-10091911103D

6  5  0     0  0  0  0  0  0999 V2000
   -1.0021   -0.0212   -1.8593 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    1.6208    0.9117 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -1.6004    0.9480 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.0004   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    0.0004   -0.0002 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>
3852893

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.23
3 -0.23
4 -0.56
5 0.89
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 acceptor
4 1 2 3 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>
003ACA5D00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0436

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.306

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 17697348417770095973
16714656 1 17095508634963554751
24536 1 18410290315868464880
29004967 10 17270566364908971055
5943 1 8555623120680187777
68250623 7 17698733510400240879

> <PUBCHEM_SHAPE_MULTIPOLES>
136.32
2
1.68
1.68
1.55
0.09
0.93
0
0
-0.88
-0.93
-0.88
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
210.426

> <PUBCHEM_SHAPE_VOLUME>
100.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015975: Tribromoacetonitrile

Structure for CHEM015975: Tribromoacetonitrile