Mrv0541 05041407482D          

 31  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    8.4857    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   10.6071    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1964   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2411   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2429   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2446   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2464   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  6  26  -1  27  -1  28  -1  29  -1  30  -1  31  -1
M  END
> <DATABASE_ID>
DB04414

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo]

> <INCHI_IDENTIFIER>
InChI=1S/7Mo.24H2O/h;;;;;;;24*1H2/p-6

> <INCHI_KEY>
PJSKUNJZAAFMGT-UHFFFAOYSA-H

> <FORMULA>
H42Mo7O24

> <MOLECULAR_WEIGHT>
1097.9

> <EXACT_MASS>
1111.544457194

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecahydrate heptamolybdenum hexahydroxide

> <JCHEM_LOGP>
0.0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04414

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02207

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptamolybdate

$$$$