Mrv0541 02241215402D          

  5  3  0  0  0  0            999 V2000
   -1.0731   -1.4860    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.4860    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3299    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2481    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  3   1   2   3  -1   5  -1
M  END
> <DATABASE_ID>
DB13698

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe++].[O-]C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.Fe/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2

> <INCHI_KEY>
RAQDACVRFCEPDA-UHFFFAOYSA-L

> <FORMULA>
CFeO3

> <MOLECULAR_WEIGHT>
115.854

> <EXACT_MASS>
115.919685999

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006337308913795

> <JCHEM_AVERAGE_POLARIZABILITY>
3.5154502773846934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) carbonate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.322599505540001

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.501076428435099

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ferrous carbonate

$$$$