Mrv1572004191601212D          

 31 31  0  0  0  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  2  0  0  0  0
 17 14  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
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 28 13  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  2  0  0  0  0
 28 24  2  0  0  0  0
 29 16  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  2  0  0  0  0
M  CHG  4  21  -1  22  -1  30   1  31   1
M  END
> <DATABASE_ID>
CHEM004416

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].CC1=CC(C)=C(C=C1)\N=N\C1=C([O-])C(=CC2=CC(=CC=C12)S([O-])(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O7S2.2Na/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;

> <INCHI_KEY>
YJVBLROMQZEFPA-LLIZZRELSA-L

> <FORMULA>
C18H14N2Na2O7S2

> <MOLECULAR_WEIGHT>
480.42

> <EXACT_MASS>
480.00378171

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18964062752081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 1-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-2-olate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.2122793017529363

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.176962555518628

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9355110210057713

> <JCHEM_PKA_STRONGEST_BASIC>
0.33133102642104173

> <JCHEM_POLAR_SURFACE_AREA>
159.35

> <JCHEM_REFRACTIVITY>
119.56409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 1-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-sulfo-6-sulfonatonaphthalen-2-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Food Red 5

> <CAS>
3761-53-3

> <SYNONYMS>
2,7-Naphthalenedisulfonic acid, 4-[2-(2,4-dimethylphenyl)diazenyl]-3-hydroxy-, sodium salt (1:2); Ponceau MX

$$$$