Mrv1652305221920332D          

 29 31  0  0  0  0            999 V2000
   -3.1110   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 27  7  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  2  0  0  0  0
 28  8  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  CHG  1  29   3
M  END
> <DATABASE_ID>
FDB016867

> <DATABASE_NAME>
foodb

> <SMILES>
[Al+3].OS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O8S2.Al/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);/q;+3/b14-13+;

> <INCHI_KEY>
KKHVNJFMNFIZLB-IERUDJENSA-N

> <FORMULA>
C16H10AlN2O8S2

> <MOLECULAR_WEIGHT>
449.371

> <EXACT_MASS>
448.969395127

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
39.696676281086674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
aluminium(3+) ion (E)-3,3'-dioxo-1H,1'H,3H,3'H-[2,2'-biindolylidene]-5,5'-disulfonic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
1.0141740006666669

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.149454650268563

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8254973064029025

> <JCHEM_PKA_STRONGEST_BASIC>
-7.661388393713553

> <JCHEM_POLAR_SURFACE_AREA>
166.93999999999997

> <JCHEM_REFRACTIVITY>
101.28599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion (E)-3,3'-dioxo-1H,1'H-[2,2'-biindolylidene]-5,5'-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016867

> <GENERIC_NAME>
C.I. Pigment Blue 63

$$$$