Mrv1652305221920042D          

 29 29  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27 13  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  2  0  0  0  0
M  CHG  4  19  -1  20  -1  28   1  29   1
M  END
> <DATABASE_ID>
FDB002601

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].[Na+].OS(=O)(=O)C1=CC=C2C(C=CC([O-])=C2\N=N\C2=CC=C(C=C2)S([O-])(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O7S2.2Na/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;2*+1/p-2/b18-17+;;

> <INCHI_KEY>
OIQPTROHQCGFEF-QIKYXUGXSA-L

> <FORMULA>
C16H10N2Na2O7S2

> <MOLECULAR_WEIGHT>
452.369

> <EXACT_MASS>
451.972481414

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93941216725915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-olate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
-0.7246329690416761

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.3942775286324034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4021717481795744

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5913006856786501

> <JCHEM_POLAR_SURFACE_AREA>
159.35

> <JCHEM_REFRACTIVITY>
109.48169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-olate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002601

> <GENERIC_NAME>
Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate

$$$$