Mrv0541 08251413512D          

 11 10  0  0  0  0            999 V2000
    0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2178    0.0000 Ni  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  RAD  2   4   2   9   2
M  END
> <DATABASE_ID>
T3D1418

> <DATABASE_NAME>
t3db

> <SMILES>
[Ni].[CH]1C=CC=C1.[CH]1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;

> <INCHI_KEY>
FOOKRXHSBKEWSE-UHFFFAOYSA-N

> <FORMULA>
C10H10Ni

> <MOLECULAR_WEIGHT>
188.8798

> <EXACT_MASS>
188.013598242

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
7.33556061521405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.3991

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.031100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+00 g/l

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1418

> <NAME>
Nickelocene

> <CAS>
1271-28-9

> <SYNONYMS>
Bis(cyclopentadienyl)nickel; Bis(eta(5)-2,4-cyclopentadien-1-yl)nickel; Bis(eta5-2,4-cyclopentadien-1-yl)nickel; Di-pi-cyclopentadienylnickel; Dicyclopentadienylnickel; Nickel bis(cyclopentadiene); Nickel biscyclopentadiene; Nickel, compd with pi-cyclopentadienyl (1:2); Nickelocen; Nikelocen; Pi-cyclopentadienyl compd. with nickel; [Ni(eta(5)-C5H5)2]

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Nickel Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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