Mrv1652305301723412D          

 20 30  0  0  0  0            999 V2000
    0.8273   -3.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258   -3.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134   -2.4355    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -4.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -0.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -3.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   -1.6800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850   -0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  2  5  1  0  0  0  0
  6  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01703

> <DATABASE_NAME>
drugbank

> <SMILES>
N1(C(=O)C=CC1=O)CCC12[Fe]3456789%10C%11C3C4C5C6%11.C7(C8C19)C2%10

> <INCHI_IDENTIFIER>
InChI=1S/C11H10NO2.C5H5.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h1-6H,7-8H2;1-5H;

> <INCHI_KEY>
CMTBMSSPDNXOBC-UHFFFAOYSA-N

> <FORMULA>
C16H15FeNO2

> <MOLECULAR_WEIGHT>
309.146

> <EXACT_MASS>
309.045215

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.195107302394234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2-yl}ethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <JCHEM_LOGP>
-2.8481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.023633008055344

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
65.76010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2-yl}ethyl)pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01703

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01419

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-ferrocenylethyl)maleimide

$$$$