Mrv1572004191603552D          

 29 32  0  0  0  0            999 V2000
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    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
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    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
    0.7145    8.6625    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
    1.4289    5.7750    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
    2.1434    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
    2.1434    8.6625    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
    2.1434    6.1875    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
    1.4289    8.2500    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 N   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
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 16  1  1  0  0  0  0
 16  7  2  0  0  0  0
 17  2  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 15  1  0  0  0  0
 20  9  2  0  0  0  0
 20 18  1  0  0  0  0
 21 10  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 19  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 22  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013829

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=CC=C1\N=N\C1=CC=C(\N=N\C2=C(O)C=CC3=CC=CC=C23)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+

> <INCHI_KEY>
RCTGMCJBQGBLKT-PAMTUDGESA-N

> <FORMULA>
C24H20N4O

> <MOLECULAR_WEIGHT>
380.451

> <EXACT_MASS>
380.16371128

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.287658505799165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(E)-2-{2-methyl-4-[(E)-2-(2-methylphenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalen-2-ol

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
8.497787376333333

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.335163185310957

> <JCHEM_PKA_STRONGEST_BASIC>
0.43360180656293407

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
123.2095

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scarlet red

> <JCHEM_VEBER_RULE>
0

> <NAME>
Grease

> <CAS>
68153-81-1

> <SYNONYMS>
C.I. Solvent Red 24; Scarlet Red; Scarlet red

$$$$