Mrv0541 02241204572D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0698

> <DATABASE_NAME>
t3db

> <SMILES>
S=[Ni][Ni][Ni]=S

> <INCHI_IDENTIFIER>
InChI=1S/3Ni.2S

> <INCHI_KEY>
YGHCWPXPAHSSNA-UHFFFAOYSA-N

> <FORMULA>
Ni3S2

> <MOLECULAR_WEIGHT>
240.21

> <EXACT_MASS>
237.750185146

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.204103737104747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disulfanylidenetrinickel

> <JCHEM_LOGP>
-1.4844

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
18.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disulfanylidenetrinickel

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0698

> <NAME>
Nickel subsulfide

> <CAS>
12035-72-2

> <SYNONYMS>
Ni3S2

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

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