Mrv0541 02231217562D          

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04811

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe].O=C1C=CC=C\C1=C\NC1=CC=CC=C1N\C=C1\C=CC=CC1=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;/h1-14,21-22H;/b15-13-,16-14-;

> <INCHI_KEY>
InChIKey=HKJALOIWYZKLPV-MWEBDPMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.78856003444722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.056119899

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16FeN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-6-({[2-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]amino}methylidene)cyclohexa-2,4-dien-1-one iron

> <JCHEM_LOGP>
2.8653405313333336

> <JCHEM_MASS>
372.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.844461819442994

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.844461819442994

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4845397389283498

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
103.54879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-6-({[2-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]amino}methylidene)cyclohexa-2,4-dien-1-one iron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Salophen iron chelate

$$$$