Mrv0541 02231215402D          

 20 30  0  0  0  0            999 V2000
    0.4019   -0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    0.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1250   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01703

> <DATABASE_NAME>
drugbank

> <SMILES>
C1(N(C(=O)CC1)CCC12[Fe]3456789%10C%11C3=C4C5=C6%11)=O.C7(C8=C19)=C2%10

> <INCHI_IDENTIFIER>
InChI=1S/C11H8NO2.C5H.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h5-8H2;1H;

> <INCHI_KEY>
InChIKey=FPXZPCUJZMEBGR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.893191419718722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
302.99827067

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H9FeNO2

> <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]-2,2',4,4'-tetraen-6-yl}ethyl)pyrrolidine-2,5-dione

> <JCHEM_LOGP>
-8.6067

> <JCHEM_MASS>
303.093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.598311106762136

> <JCHEM_PKA_STRONGEST_BASIC>
-6.434626276133526

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
72.7389

> <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]-2,2',4,4'-tetraen-6-yl}ethyl)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01703

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Ferrocenylethyl)Maleimide

$$$$