Mrv1909 08131921082D          

 18 18  0  0  0  0            999 V2000
   -0.6940    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    1.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411   -0.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411   -1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6 10  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 13 15  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15467

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCOC(=O)\C=C\C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3/b9-6+

> <INCHI_KEY>
CMDKPGRTAQVGFQ-RMKNXTFCSA-N

> <FORMULA>
C14H18O4

> <MOLECULAR_WEIGHT>
250.294

> <EXACT_MASS>
250.12050906

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.386346198307486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxyethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.6674748299999997

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.054986988403773

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
70.08430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sundare

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15467

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinoxate

> <SYNONYMS>
2-Ethoxyethyl-p-methoxycinnamate; Cinoxate; Cinoxato; Cinoxatum

> <PRODUCTS>
Le Stick A Levres Onybel

$$$$