SynCED: Showing structure for CHEM000681: Cyanogen iodide

10478
  -OEChem-10171906203D

3  2  0     0  0  0  0  0  0999 V2000
    1.7713    0.0004    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656    0.0007   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.0010    0.0001 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>
10478

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.01
2 -0.56
3 0.57

> <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>
000028EE00000001

> <PUBCHEM_MMFF94_ENERGY>
0.0001

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410574002647857414
20096714 4 9079105670599757326
21015797 1 18122344854545530030
5460574 1 18410575072089387398

> <PUBCHEM_SHAPE_MULTIPOLES>
68.69
2.53
0.7
0.7
0.12
0
0
0
0
0.19
0
0.19
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
96.153

> <PUBCHEM_SHAPE_VOLUME>
54

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM000681: Cyanogen iodide

Structure for CHEM000681: Cyanogen iodide