Mrv1652306031608392D          

 32 34  0  0  0  0            999 V2000
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    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
    1.4289    3.3000    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    3.7125    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
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    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
  -10.7171    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 15  1  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
 24 14  3  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  4  0  0  0
 26 25  2  0  0  0  0
 27  2  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  2  0  0  0  0
 31 12  1  0  0  0  0
 31 18  1  0  0  0  0
 32 13  1  0  0  0  0
 32 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044892

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(O)=C(N=NC2=CC=C(C=C2)C(=O)OCCOC2=CC=CC=C2)C(C)=C(C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N4O5/c1-15-19(14-24)21(28)27(2)22(29)20(15)26-25-17-10-8-16(9-11-17)23(30)32-13-12-31-18-6-4-3-5-7-18/h3-11,29H,12-13H2,1-2H3

> <INCHI_KEY>
YKAFVGVUDLQIBB-UHFFFAOYSA-N

> <FORMULA>
C23H20N4O5

> <MOLECULAR_WEIGHT>
432.436

> <EXACT_MASS>
432.14336976

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.728582474288125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenoxyethyl 4-[2-(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzoate

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.9558218460000005

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.672705358835941

> <JCHEM_PKA_STRONGEST_BASIC>
1.7775067639815383

> <JCHEM_POLAR_SURFACE_AREA>
124.58000000000001

> <JCHEM_REFRACTIVITY>
128.3498

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenoxyethyl 4-[2-(5-cyano-2-hydroxy-1,4-dimethyl-6-oxopyridin-3-yl)diazen-1-yl]benzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-phenoxyethyl 4-((5-cyano-1,6-dihydro-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)azo)benzoate

> <CAS>
88938-37-8

$$$$