Mrv0541 02241204572D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0689

> <DATABASE_NAME>
t3db

> <SMILES>
N#C[Ni]C#N

> <INCHI_IDENTIFIER>
InChI=1S/2CN.Ni/c2*1-2;

> <INCHI_KEY>
QDPIEWGNCSWLRC-UHFFFAOYSA-N

> <FORMULA>
C2N2Ni

> <MOLECULAR_WEIGHT>
110.7282

> <EXACT_MASS>
109.941495932

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.399638917590934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nickeldicarbonitrile

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.06420000000000001

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
13.3112

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nickeldicarbonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0689

> <NAME>
Nickel cyanide

> <CAS>
557-19-7

> <SYNONYMS>
Dicyanonickel; Nickel dicyanide; Nickel(II) cyanide

> <TYPES>
Inorganic Compound; Organic Compound; Cyanide Compound; Nitrile; Nickel Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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