ContaminantDB: Showing structure for CHEM015971: Dibromoacetonitrile

18617
  -OEChem-10091911103D

6  5  0     0  0  0  0  0  0999 V2000
    1.3143   -1.6128   -0.1901 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    1.6128   -0.1901 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968   -0.0001   -0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    0.0001    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    0.0000    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    0.0000    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18617

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.23
2 -0.23
3 -0.56
4 0.66
5 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000048B900000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1445

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.616

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8429438334312110842
16714656 1 17186166366423532896
20096714 4 18117836835486878992
21040471 1 17978508959851230120
23552449 1 17546441181539853510
23552449 11 18261660493988235842
29004967 10 18265899064169035250
5943 1 13392649176748452602

> <PUBCHEM_SHAPE_MULTIPOLES>
109.8
2.27
1.91
0.72
1.23
0
0
0
0.25
-1.45
0.19
-0.09
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
169.773

> <PUBCHEM_SHAPE_VOLUME>
80.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015971: Dibromoacetonitrile

Structure for CHEM015971: Dibromoacetonitrile