
  Mrv1533007211517232D          

 19 18  0  0  1  0            999 V2000
    0.6748   -2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    1.2146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7542   -2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    0.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    0.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    2.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    2.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  1  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  4  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
  6 19  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001732

> <DATABASE_NAME>
M2MDB

> <SMILES>
[Fe].[H][C@@](CO)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/t6-;/m0./s1

> <INCHI_KEY>
CNGSOAGKXMNDIO-RGMNGODLSA-N

> <FORMULA>
C10H11FeNO6

> <MOLECULAR_WEIGHT>
297.044

> <EXACT_MASS>
296.993573

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.20456385162867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid iron

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.9098732436666663

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.105645238183685

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0728449888002496

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37686221996446834

> <JCHEM_POLAR_SURFACE_AREA>
130.58

> <JCHEM_REFRACTIVITY>
56.6388

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid iron

> <JCHEM_VEBER_RULE>
0

$$$$
