Mrv1652306071803092D          

 40 44  0  0  0  0            999 V2000
    1.2472   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -4.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -0.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -4.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -1.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -3.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -2.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -0.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -2.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -3.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -4.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -3.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -4.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -4.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -4.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -4.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -4.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -2.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -2.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -2.2044    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5 25  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  1  2  0  0  0  0
 13  2  2  0  0  0  0
 14  3  2  0  0  0  0
 15  2  1  0  0  0  0
 16  1  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 28  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 28 34  1  0  0  0  0
 29 37  1  0  0  0  0
 30 35  1  0  0  0  0
 31 23  1  0  0  0  0
 32 27  1  0  0  0  0
 33 26  1  0  0  0  0
 34 36  1  0  0  0  0
 35 32  1  0  0  0  0
 36 31  1  0  0  0  0
 37 33  1  0  0  0  0
  7 38  2  0  0  0  0
  8 39  2  0  0  0  0
 11 40  1  0  0  0  0
 10 40  1  0  0  0  0
  9 40  1  0  0  0  0
 13 40  8  0  0  0  0
 12 40  8  0  0  0  0
 14 40  8  0  0  0  0
M  STY  3   1 DAT   2 DAT   3 DAT
M  SAL   1  2  13  40
M  SDT   1 MRV_COORDINATE_BOND_TYPE                              
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 42
M  SAL   2  2  12  40
M  SDT   2 MRV_COORDINATE_BOND_TYPE                              
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 43
M  SAL   3  2  14  40
M  SDT   3 MRV_COORDINATE_BOND_TYPE                              
M  SDD   3     0.0000    0.0000    DR    ALL  0       0  
M  SED   3 44
M  END
> <DATABASE_ID>
M2MDB001734

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C25H45N6O8.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;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3

> <INCHI_KEY>
SRMBQCVUAVULDJ-UHFFFAOYSA-N

> <FORMULA>
C25H45FeN6O8

> <MOLECULAR_WEIGHT>
613.505

> <EXACT_MASS>
613.264829579

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.65022278268174

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.17

> <ALOGPS_LOGS>
-3.15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.396677015119412

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.792312926586671

> <JCHEM_PKA_STRONGEST_BASIC>
9.605445120061708

> <JCHEM_POLAR_SURFACE_AREA>
224.05

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <MET_ID>
ECMDB21333

> <GENERIC_NAME>
Ferroxamine

$$$$