Mrv0541 05041413382D          

 30 31  0  0  0  0            999 V2000
   -2.2912   -3.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -3.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -3.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    2.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.5263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    0.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -1.7638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7101    1.5362    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1478    3.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    3.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19  7  2  0  0  0  0
 19 15  1  0  0  0  0
 20  8  2  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 22 12  2  0  0  0  0
 22 17  1  0  0  0  0
 23 13  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  2  0  0  0  0
 27 21  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
M  CHG  3  24  -1  25  -1  28   4
M  END
> <DATABASE_ID>
DB04810

> <DATABASE_NAME>
drugbank

> <SMILES>
[Fe+4].[H]\C(=N/C1=C(C=C(C=C1)C(O)=O)/N=C(\[H])C1=CC=CC=C1[O-])C1=CC=CC=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,24-25H,(H,26,27);/q;+4/p-2/b22-12+,23-13+;

> <INCHI_KEY>
AYPNHSRYHHHKFU-HPUGBGFMSA-L

> <FORMULA>
C21H14FeN2O4

> <MOLECULAR_WEIGHT>
414.192

> <EXACT_MASS>
414.030299079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1038851216853907

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33664184233846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
lambda4-iron(4+) 2-[(E)-({5-carboxy-2-[(E)-[(2-oxidophenyl)methylidene]amino]phenyl}imino)methyl]benzen-1-olate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.772219906

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.028655542975448

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6664165583989865

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2105709051757495

> <JCHEM_POLAR_SURFACE_AREA>
108.14

> <JCHEM_REFRACTIVITY>
129.0358

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Salophen-10-carboxylate iron chelate

$$$$