
  Mrv0541 07301213482D          

 49 51  0  0  0  0            999 V2000
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   -1.4885   -4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5128    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7740   -4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7740    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3694   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7740   -2.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6549    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0595   -4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7983    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7740   -2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4885   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0595   -1.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    4.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6549   -2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    1.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3694   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
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  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
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 48 30  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001768

> <DATABASE_NAME>
M2MDB

> <SMILES>
[Fe].OC1OCC(N=C(O)C2=C(O)C(O)=CC=C2)C(O)OCC(N=C(O)C2=C(O)C(O)=CC=C2)C(O)OCC1N=C(O)C1=C(O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H33N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,28-30,34-39,43-45H,10-12H2,(H,31,40)(H,32,41)(H,33,42);

> <INCHI_KEY>
WPYKFMKTUGWUGY-UHFFFAOYSA-N

> <FORMULA>
C30H33FeN3O15

> <MOLECULAR_WEIGHT>
731.439

> <EXACT_MASS>
731.126109534

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
65.12106446278017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trihydroxy-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxybenzene-1-carboximidic acid iron

> <JCHEM_LOGP>
4.161235009

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.947650277493416

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.537796458759956

> <JCHEM_PKA_STRONGEST_BASIC>
-6.323186827320691

> <JCHEM_POLAR_SURFACE_AREA>
307.53000000000003

> <JCHEM_REFRACTIVITY>
162.87360000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[7,11-bis({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino})-2,6,10-trihydroxy-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxybenzenecarboximidic acid iron

> <JCHEM_VEBER_RULE>
0

$$$$
