Mrv0541 05061309502D          

 23 25  0  0  0  0            999 V2000
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    0.0000    0.8250    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
    1.4289    0.8250    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
    2.1434    1.2375    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
    2.8579    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
    2.8579    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
    2.1434    4.5375    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    4.9500    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  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 12  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22 13  1  0  0  0  0
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 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003645

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\N=N\C2=C(O)C=CC3=CC=CC=C23)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)15(11-13)19-20-18-14-6-4-3-5-12(14)7-9-16(18)21/h3-11,21H,1-2H3/b20-19+

> <INCHI_KEY>
GJUABKCEXOMRPQ-FMQUCBEESA-N

> <FORMULA>
C18H16N2O3

> <MOLECULAR_WEIGHT>
308.3312

> <EXACT_MASS>
308.116092388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.778184426997605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(E)-2-(2,5-dimethoxyphenyl)diazen-1-yl]naphthalen-2-ol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.749708393

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.83072887214484

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5910493369232892

> <JCHEM_POLAR_SURFACE_AREA>
63.41000000000001

> <JCHEM_REFRACTIVITY>
91.73450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citrus red 2

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4687

> <NAME>
C.I. Solvent Red 80

> <CAS>
6358-53-8

> <SYNONYMS>
1-((2,5-Dimethoxyphenyl)azo)-2-Naphthalenol; 1-((2,5-Dimethoxyphenyl)azo)-2-Naphthol; 1-(1-(2,5-Dimethoxyphenyl)azo)-2-naphthol; 1-(2,5-Dimethoxyphenylazo)-2-Naphthol; 1-(2,5-Dimethyloxyphenylazo)-2-naphthol; 1-(2-(2,5-Dimethoxyphenyl)diazenyl)-2-Naphthalenol; 1-[(2,5-Dimethoxyphenyl)azo]-2-Naphthalenol; 1-[(2,5-Dimethoxyphenyl)azo]-2-naphthalenol, 9CI; 1-[(E)-(2,5-Dimethoxyphenyl)diazenyl]-2-naphthol; 1-[(E)-2-(2,5-dimethoxyphenyl)diazen-1-yl]naphthalen-2-ol; 2,5-Dimethoxy-1-(phenylazo)-2-naphthol; 2,5-Dimethoxy-1-phenylazo-2-naphthol; 2,5-Dimethoxybenzeneazo-beta-naphthol; C.I. solvent red 80; C.I. Solvent red 80 (8CI); Cerven rozpoustedlova 80; CI Solvent Red 80; Citrus red; Citrus Red 2; Citrus Red No. 2; CITRUS RED NO. 2; Solvent red 80

> <TYPES>
Organic Compound; Ether; Food Toxin; Metabolite; Natural Compound

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