Mrv0541 09231415502D          

 28 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.3589   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5339   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.3054   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.2518   -1.6500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.3000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.3589   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5339   -3.3000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.3054   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.4804   -3.3000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.2518   -3.3000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    8.4268   -3.3000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.9500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.9500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.3589   -4.9500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5339   -4.9500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.3054   -4.9500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.4804   -4.9500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.2518   -4.9500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    8.4268   -4.9500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
  5  6  3  0  0  0  0
  7  8  3  0  0  0  0
  9 10  3  0  0  0  0
 11 12  3  0  0  0  0
 13 14  3  0  0  0  0
 15 16  3  0  0  0  0
 17 18  3  0  0  0  0
 19 20  3  0  0  0  0
 21 22  3  0  0  0  0
 23 24  3  0  0  0  0
 25 26  3  0  0  0  0
 27 28  3  0  0  0  0
M  CHG  8   5  -1   6   1   7  -1   8   1   9  -1  10   1  11  -1  12   1
M  CHG  8  13  -1  14   1  15  -1  16   1  17  -1  18   1  19  -1  20   1
M  CHG  8  21  -1  22   1  23  -1  24   1  25  -1  26   1  27  -1  28   1
M  END
> <DATABASE_ID>
T3D1388

> <DATABASE_NAME>
t3db

> <SMILES>
[Co].[Co].[Co].[Co].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]

> <INCHI_IDENTIFIER>
InChI=1S/12CO.4Co/c12*1-2;;;;

> <INCHI_KEY>
YMFAWOSEDSLYSZ-UHFFFAOYSA-N

> <FORMULA>
C12Co4O12

> <MOLECULAR_WEIGHT>
571.854

> <EXACT_MASS>
571.67177624

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
1.944703610827415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecakis(methanidylidyneoxidanium) tetracobalt

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-3.9616655892092787

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.189175771179244

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.2298

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecakis(carbon monoxide) tetracobalt

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1388

> <NAME>
Tetracobalt dodecacarbonyl

> <CAS>
17786-31-1

> <SYNONYMS>
Cobalt carbonyl; Dicobalt octacarbonyl; Dodecacarbonyltetracobalt

> <TYPES>
Inorganic Compound; Organic Compound; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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