Mrv0541 02241218532D          

 28 29  0  0  0  0            999 V2000
    1.4841    3.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    3.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    3.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    3.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -1.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -1.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -3.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.1746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -3.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -2.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    1.8403    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  1  28   3
M  END
> <DATABASE_ID>
CHEM031192

> <DATABASE_NAME>
chemdb

> <SMILES>
[Al+3].OC1=CC=C2C=C(C=CC2=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O7S2.Al/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;/h1-9,19H,(H,20,21,22)(H,23,24,25);/q;+3/b18-17+;

> <INCHI_KEY>
FFVVMXXUKCHQFS-ZAGWXBKKSA-N

> <FORMULA>
C16H12AlN2O7S2

> <MOLECULAR_WEIGHT>
435.387

> <EXACT_MASS>
434.990130569

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61150763949006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion 6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <JCHEM_LOGP>
-0.724632969041676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.3942775286324034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4021717481795752

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5913006856786501

> <JCHEM_POLAR_SURFACE_AREA>
153.68999999999997

> <JCHEM_REFRACTIVITY>
100.0531

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion 6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Pigment Yellow 104

> <CAS>
15790-07-5

$$$$