Mrv1909 12231920522D          

 28 27  0  0  0  0            999 V2000
   -3.3509    0.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -0.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    0.8045    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6467    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -0.0156    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.6443    2.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    1.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    0.6272    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3509    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -0.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876   -1.4209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0491   -3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  4  9  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 14 19  1  0  0  0  0
 11 12  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  5  8  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 23 28  1  0  0  0  0
M  CHG  4   8  -1  10   3  18  -1  27  -1
M  END
> <DATABASE_ID>
DB15598

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe+3].CC1=C([O-])C(=O)C=CO1.CC1=C([O-])C(=O)C=CO1.CC1=C([O-])C(=O)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H6O3.Fe/c3*1-4-6(8)5(7)2-3-9-4;/h3*2-3,8H,1H3;/q;;;+3/p-3

> <INCHI_KEY>
AHPWLYJHTFAWKI-UHFFFAOYSA-K

> <FORMULA>
C18H15FeO9

> <MOLECULAR_WEIGHT>
431.154

> <EXACT_MASS>
431.006543

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003531802579758864

> <JCHEM_AVERAGE_POLARIZABILITY>
11.254940215077818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
iron(3+) tris(2-methyl-4-oxo-4H-pyran-3-olate)

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
0.5464279193333332

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.45046696494113

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5946257495349783

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
44.2723

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darolutamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15598

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ferric maltol

> <SYNONYMS>
Ferric maltol; Iron (III) maltol

> <PRODUCTS>
Accrufer; Feraccru

$$$$