ContaminantDB: Showing structure for CHEM015967: Bromoacetonitrile

11534
  -OEChem-10091911103D

6  5  0     0  0  0  0  0  0999 V2000
   -1.9868   -0.5239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    1.4053   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    1.4053    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11534

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.56
3 0.43
4 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00002D0E00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0684

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 9439404627036113359
21015797 1 18053377996341380212
29004967 10 18335985362749272371
5460574 1 18410856555576956839

> <PUBCHEM_SHAPE_MULTIPOLES>
83.28
2.65
0.9
0.63
0.31
0.08
0
-0.75
0
0.13
0
0.1
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
129.791

> <PUBCHEM_SHAPE_VOLUME>
60.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015967: Bromoacetonitrile

Structure for CHEM015967: Bromoacetonitrile