Mrv1909 08192022272D          

 27 23  0  0  0  0            999 V2000
   -5.1728    0.2868    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.8178   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -0.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -0.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -0.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0951   -1.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5200   -0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1491    0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    0.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0951    0.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781    0.5582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3343    0.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    1.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    1.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6758    0.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3883   -0.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1053    0.2670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1053    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8178    1.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    0.0779    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3696    1.0136    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4587   -0.9023    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 22  2  1  6  0  0  0
 21  3  1  1  0  0  0
 20  4  1  6  0  0  0
  6  5  1  6  0  0  0
 15  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  1  0  0  0
  8 10  1  0  0  0  0
 10  9  1  6  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 19 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  4   1   3  25  -1  26  -1  27  -1
M  END
> <DATABASE_ID>
DB15763

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11.Fe.3H2O/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12;;;;/h1,4-12,14-21H,2-3H2;;3*1H2/q;+3;;;/p-3/t4-,5+,6+,7+,8+,9+,10-,11+,12-;;;;/m0..../s1

> <INCHI_KEY>
PKMVWNYIYVZXIQ-MPAYLTKRSA-K

> <FORMULA>
C12H25FeO14

> <MOLECULAR_WEIGHT>
449.163

> <EXACT_MASS>
449.059366

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0978086904335095e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.404477301743896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal trihydroxide

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-5.339196208666666

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.440737894042117

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.934564664891788

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223187896

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
69.75890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15763

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iron polymaltose

> <SYNONYMS>
Ferric hydroxide polymaltose complex; Ferromaltose; Iron polymaltose; Iron polymaltose complex; Iron(III)-hydroxide polymaltose complex

> <PRODUCTS>
FUSION Sprinkles; Fusion; Tandem; Tandem Plus

> <INTERNATIONAL_BRANDS>
Amylofer; Ferinject; Ferripel 3; Ferripel-3; Injectafer; Maltofer; Teferrol

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