Mrv0541 02231217562D          

 28 29  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
    2.1214    3.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    3.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04810

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe].OC(=O)C1=CC(N\C=C2\C=CC=CC2=O)=C(N\C=C2\C=CC=CC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,22-23H,(H,26,27);/b15-12-,16-13-;

> <INCHI_KEY>
InChIKey=GEFMEPPVIDULAZ-UUZLJJPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24815735641815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
416.045949143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16FeN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)benzoic acid iron

> <JCHEM_LOGP>
2.5229234393333333

> <JCHEM_MASS>
416.208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.708323074373343

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.32704629819338

> <JCHEM_PKA_STRONGEST_BASIC>
-1.673731835665098

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
110.805

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)benzoic acid iron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Salophen-10-carboxylate iron chelate

$$$$