Mrv0541 05041413382D          

 27 28  0  0  0  0            999 V2000
    1.8137    1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    3.2048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.9202    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1708    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -2.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 13  2  0  0  0  0
 21 17  1  0  0  0  0
 22 14  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
M  CHG  3  23  -1  24  -1  25   4
M  END
> <DATABASE_ID>
DB04811

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe+4].[H]\C(=N/C1=CC=CC=C1\N=C(/[H])C1=CC=CC=C1[O-])C1=CC=CC=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;/h1-14,23-24H;/q;+4/p-2/b21-13+,22-14+;

> <INCHI_KEY>
BSPYTUHYTMXMCB-JKBLJYNNSA-L

> <FORMULA>
C20H14FeN2O2

> <MOLECULAR_WEIGHT>
370.182

> <EXACT_MASS>
370.040469835

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10851462516739949

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98111351157011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
lambda4-iron(4+) 2-[(E)-({2-[(E)-[(2-oxidophenyl)methylidene]amino]phenyl}imino)methyl]benzen-1-olate

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.114636998

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.63052028175571

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.028460141804533

> <JCHEM_PKA_STRONGEST_BASIC>
0.5846891396440485

> <JCHEM_POLAR_SURFACE_AREA>
70.84

> <JCHEM_REFRACTIVITY>
121.7796

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Salophen iron chelate

$$$$