Mrv1652305221920332D          

 32 33  0  0  0  0            999 V2000
    2.2221    0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665   -2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    1.2443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666    0.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -0.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -1.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    1.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    3.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -3.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -3.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    2.2641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -3.2720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    0.0000    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 16  1  0  0  0  0
 30 11  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  2  0  0  0  0
 31 12  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  CHG  1  32   3
M  END
> <DATABASE_ID>
FDB016852

> <DATABASE_NAME>
foodb

> <SMILES>
[Al+3].OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N4O9S2.Al/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;+3/b18-17+;

> <INCHI_KEY>
WNRFZAWQDVGTLD-ZAGWXBKKSA-N

> <FORMULA>
C16H12AlN4O9S2

> <MOLECULAR_WEIGHT>
495.399

> <EXACT_MASS>
494.986107823

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
42.94227796217592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion 5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.7773228167906325

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.7060131265849297

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.870860596777047

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9085533028595084

> <JCHEM_POLAR_SURFACE_AREA>
208.80999999999997

> <JCHEM_REFRACTIVITY>
108.10210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion 5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016852

> <GENERIC_NAME>
C.I. Pigment Yellow 100

$$$$