ContaminantDB: Showing structure for CHEM000679: Cyanogen bromide

10476
  -OEChem-10171906573D

3  2  0     0  0  0  0  0  0999 V2000
    1.6537    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10476

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.04
2 -0.56
3 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
000028EC00000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856572762081286
20096714 4 9079105670541774038
21015797 1 18122344854545530029
5460574 1 18410856547002801030

> <PUBCHEM_SHAPE_MULTIPOLES>
62.7
2.24
0.64
0.64
0.24
0
0
0
0
0.11
0
0.11
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
91.049

> <PUBCHEM_SHAPE_VOLUME>
47

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000679: Cyanogen bromide

Structure for CHEM000679: Cyanogen bromide