Mrv0541 10101207482D          

 40 38  0  0  0  0            999 V2000
   -8.4271   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7126   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7126   -4.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -3.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113   -3.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -2.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -1.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610    0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610    1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    2.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    2.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    4.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8623    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    4.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    4.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2824   -0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -4.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -2.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 23 36  1  0  0  0  0
 16 37  1  0  0  0  0
 11 38  1  0  0  0  0
  4 39  1  0  0  0  0
M  CHG  1  40   3
M  END
> <DATABASE_ID>
M2MDB001733

> <DATABASE_NAME>
M2MDB

> <SMILES>
[Fe+3].CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C25H48N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);/q;+3

> <INCHI_KEY>
BLMKUGGNEDBRRA-UHFFFAOYSA-N

> <FORMULA>
C25H48FeN6O8

> <MOLECULAR_WEIGHT>
616.529

> <EXACT_MASS>
616.288304675

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
63.41757194261136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion 3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid

> <JCHEM_LOGP>
-2.5758867884881806

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.514762934767661

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.000430457591999

> <JCHEM_PKA_STRONGEST_BASIC>
10.226542843496604

> <JCHEM_POLAR_SURFACE_AREA>
212.81999999999994

> <JCHEM_REFRACTIVITY>
145.99420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion deferoxamine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21332

> <GENERIC_NAME>
ferroxamine minus Fe(3)

$$$$