Mrv0541 05041413382D          

 32 33  0  0  0  0            999 V2000
   -2.3278   -3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    3.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -0.8383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -0.0133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844   -2.0758    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6735    1.2242    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8989    4.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    4.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -0.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    1.2242    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
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17  5  2  0  0  0  0
 17 14  1  0  0  0  0
 18  6  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21  7  2  0  0  0  0
 21 17  1  0  0  0  0
 22  8  2  0  0  0  0
 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 24 14  2  0  0  0  0
 24 19  1  0  0  0  0
 25 15  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
M  CHG  3  26  -1  27  -1  30   4
M  END
> <DATABASE_ID>
DB04809

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O4.Fe/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27;/h1-9,11,13-15,26-27H,10,12H2,(H,28,29);/q;+4/p-2/b24-14+,25-15+;

> <INCHI_KEY>
WYZUQFGBWINJOI-KVUHSHOZSA-L

> <FORMULA>
C23H18FeN2O4

> <MOLECULAR_WEIGHT>
442.245

> <EXACT_MASS>
442.061599207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1081474092259445

> <JCHEM_AVERAGE_POLARIZABILITY>
41.50920841818131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.196953952333333

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.028451913778543

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5709784028109346

> <JCHEM_PKA_STRONGEST_BASIC>
0.5365411950611164

> <JCHEM_POLAR_SURFACE_AREA>
108.14

> <JCHEM_REFRACTIVITY>
137.6882

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04809

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SALOPHEN-10-PROPIONATE IRON CHELATE

$$$$