Mrv0541 09111215272D          

 32 32  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.4607   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0482   -2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -4.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -5.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9531   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  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
 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
  9 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 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
  7 27  2  0  0  0  0
 27 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  CHG  4   1   1   2   1   3  -1  30  -1
M  END
> <DATABASE_ID>
CHEM005734

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].CC1=CC(C)=C(C)C=C1\N=N\C1=C2C=CC(=CC2=CC(=C1O)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O7S2.2Na/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b21-20+;;

> <INCHI_KEY>
SWPPXVFKWWEYSV-SERMZQFOSA-L

> <FORMULA>
C19H16N2Na2O7S2

> <MOLECULAR_WEIGHT>
494.449

> <EXACT_MASS>
494.019431606

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.252080510590936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 3-hydroxy-4-[(E)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
1.7300545539864827

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.1836340010446254

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9333881912956565

> <JCHEM_PKA_STRONGEST_BASIC>
0.38143565289715997

> <JCHEM_POLAR_SURFACE_AREA>
159.35

> <JCHEM_REFRACTIVITY>
112.93329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-hydroxy-4-[(E)-2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
FD&C RED NO. 1--PROHIBITED

> <CAS>
3564-09-8

> <SYNONYMS>
Ponceau 3R

$$$$