Mrv1572010011512512D          

 42 24  0  0  0  0            999 V2000
   -1.7257   -4.5880    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -0.2967   -4.5880    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    1.1322   -4.5880    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.5612   -4.5880    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.9901   -4.5880    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    5.4191   -4.5880    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.7047   -5.8255    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9856    1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    1.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    2.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    3.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    0.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -1.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    2.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679    5.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402   -4.1755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0111   -4.1755    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   -0.2967   -5.4130    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.4177   -4.1755    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.8467   -4.1755    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.1322   -5.4130    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    3.2756   -4.1755    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    4.7047   -4.1755    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    3.9901   -5.4130    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.1786    1.4429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7661    2.1573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3182    2.7704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0718    2.4348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4641    0.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2503   -0.2071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2503   -1.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4641   -1.4446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1786   -1.0321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3502    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 31  1  0  0  0  0
  8 34  1  0  0  0  0
 31  9  1  1  0  0  0
 35  9  1  1  0  0  0
 10 35  1  0  0  0  0
 10 39  1  0  0  0  0
 32 11  1  1  0  0  0
 33 12  1  6  0  0  0
 36 13  1  1  0  0  0
 37 14  1  6  0  0  0
 38 15  1  1  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 41  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 42  1  6  0  0  0
M  CHG  8   1   3   2   3   3   3   4   3   5   3   6   1   7   1  22  -1
M  CHG  8  23  -2  24  -2  25  -2  26  -2  27  -2  28  -2  29  -2  30  -2
M  END
> <DATABASE_ID>
DB09146

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[OH-].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3].OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11.5Fe.2Na.4H2O.8O/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;;;;;;;;;;;;;;;;;;;/h4-11,13-20H,1-3H2;;;;;;;;4*1H2;;;;;;;;/q;5*+3;2*+1;;;;;8*-2/p-1/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;/m1.................../s1

> <INCHI_KEY>
FWZTTZUKDVJDCM-CEJAUHOTSA-M

> <FORMULA>
C12H29Fe5Na2O23

> <MOLECULAR_WEIGHT>
866.546

> <EXACT_MASS>
866.764181

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
30.96850296302607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentairon(3+) ion disodium (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol trihydrate hydroxide octaoxidandiide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-4.528834963666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.393795156229878

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841279964942517

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849127905703

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentairon(3+) ion disodium sucrose trihydrate hydroxide octaoxidandiide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09146

> <SECONDARY_ACCESSION_NUMBERS>
DB06790

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Iron sucrose

> <SYNONYMS>
Ferric hydroxide sucrose complex; Iron oxide saccharated; Iron saccharate; Iron sucrose; Iron sucrose complex; Iron sugar; Iron(III) hydroxide sucrose complex; Saccharated ferric oxide; Saccharated iron; Saccharated iron oxide; Sucroferric oxyhydroxide

> <PRODUCTS>
Bal-Care DHA; Bal-Care DHA Essential; Choice OB DHA; HemeNatal OB; HemeNatal OB plus DHA; Hemetab; Marnatal F; Myferon 150; Myferon 150 Forte; PMS-iron Sucrose; PNV-First; Poly-Vi-Flor with Iron; PreferaOB; PreferaOB ONE; PreferaOB plus DHA; VP-HEME One; Velphoro; Venofer; Venofer (iron Sucrose); Vp-heme Ob; Vp-heme Ob DHA

> <INTERNATIONAL_BRANDS>
Colliron IV; Encifer; Fe-back; Feojectin; Ferijet; Ferosoft S; Ferplex SS; Ferrivenin

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