Mrv0541 03141307042D          

 89 99  0  0  0  0            999 V2000
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    7.2220    3.3198    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
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    0.9080    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2669    5.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1784    8.6360    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2505    9.4611    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    6.9860    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    9.4611    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    8.6360    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5373    6.9860    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    5.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6173    5.8388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  8  1  0  0  0  0
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 43 44  1  0  0  0  0
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 39 47  1  0  0  0  0
 52 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 52 53  2  0  0  0  0
 33 54  1  0  0  0  0
 32 55  1  0  0  0  0
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 42 57  1  0  0  0  0
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 44 59  1  0  0  0  0
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 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
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 61 66  1  0  0  0  0
 67 66  1  0  0  0  0
 66 65  2  0  0  0  0
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 68 69  1  0  0  0  0
 67 70  1  0  0  0  0
 71 70  2  0  0  0  0
 70 69  1  0  0  0  0
 69 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 71 74  1  0  0  0  0
 68 82  1  0  0  0  0
 68 76  1  0  0  0  0
 81 75  1  0  0  0  0
 75 76  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 77 82  1  0  0  0  0
 81 82  2  0  0  0  0
 62 83  1  0  0  0  0
 61 84  1  0  0  0  0
 63 85  1  0  0  0  0
 71 86  1  0  0  0  0
 74 87  1  0  0  0  0
 73 88  1  0  0  0  0
 75 89  2  0  0  0  0
M  CHG  8   1   3   2   3  25  -1  29  -1  54  -1  58  -1  83  -1  87  -1
M  END
> <DATABASE_ID>
FDB016811

> <DATABASE_NAME>
foodb

> <SMILES>
[Al+3].[Al+3].[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2.[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2.[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/3C20H8I4O5.2Al/c3*21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h3*1-6,25-26H;;/q;;;2*+3/p-6

> <INCHI_KEY>
PMKLVGOZGNPKLG-UHFFFAOYSA-H

> <FORMULA>
C60H18Al2I12O15

> <MOLECULAR_WEIGHT>
2555.5926

> <EXACT_MASS>
2554.881267828

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.402909538057145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dialuminium(3+) ion tris(2',4',5',7'-tetraiodo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate))

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
7.596120736666666

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.1013445087530185

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.498680770920561

> <JCHEM_PKA_STRONGEST_BASIC>
-6.96314286606048

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
165.77070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dialuminium(3+) ion tris(2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate))

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016811

> <GENERIC_NAME>
C.I. Pigment Red 172

$$$$