Mrv0541 02241221072D          

 44 46  0  0  0  0            999 V2000
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   -3.1575    0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7836    2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2628    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0855    0.5917    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3651   -2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3153   -2.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7381    1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4681    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.7281    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15 13  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 11 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
  3 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  CHG  3  14  -1  23  -1  44   2
M  END
> <DATABASE_ID>
FDB004145

> <DATABASE_NAME>
foodb

> <SMILES>
O.[Fe++].CC1=C(C=C)C2=CC3=NC(=CC4=C(C)C(CCC(O)=O)=C([N-]4)C=C4N=C(C=C1[N-]2)C(C)=C4CCC(O)=O)C(C=C)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+2;/p-2

> <INCHI_KEY>
CODDGSIFXYHHJO-UHFFFAOYSA-L

> <FORMULA>
C34H34FeN4O5

> <MOLECULAR_WEIGHT>
634.503

> <EXACT_MASS>
634.187862351

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
65.11201945286776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion 5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide hydrate

> <JCHEM_LOGP>
6.778796967715938

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.128117407779678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.684359896427432

> <JCHEM_PKA_STRONGEST_BASIC>
4.9588352293730145

> <JCHEM_POLAR_SURFACE_AREA>
126.16000000000001

> <JCHEM_REFRACTIVITY>
165.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion 5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide hydrate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004145

> <GENERIC_NAME>
Haematin

$$$$