OST
  Mrv0541 02241214012D          

 22 23  0  0  0  0            999 V2000
   -0.3853    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08330

> <DATABASE_NAME>
drugbank

> <SMILES>
CO\C=C(\C(=O)OC)C1=C(\C=C\C2=CC=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+

> <INCHI_KEY>
VEJCBCPEURAYAS-MEAXDALNSA-N

> <FORMULA>
C19H18O3

> <MOLECULAR_WEIGHT>
294.3444

> <EXACT_MASS>
294.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.678958072501855e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
32.432779005302116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-methoxy-2-{2-[(1E)-2-phenylethenyl]phenyl}prop-2-enoate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.442518431

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.772567084457045

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
88.69630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08330

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE

$$$$