ContaminantDB: Showing structure for CHEM000678: Cyanogen

9999
  -OEChem-10171906573D

4  3  0     0  0  0  0  0  0999 V2000
    1.8461    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  3  0  0  0  0
  2  4  3  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9999

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.56
2 -0.56
3 0.56
4 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
0000270F00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0633

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856563934802343
20096714 4 9151161065377117830
21015797 1 18122626329516965941
5460574 1 18410856546754887684

> <PUBCHEM_SHAPE_MULTIPOLES>
72.36
2.31
0.57
0.57
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
128.838

> <PUBCHEM_SHAPE_VOLUME>
43.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000678: Cyanogen

Structure for CHEM000678: Cyanogen