CP5
  Mrv0541 02231216152D          

 15 15  0  0  0  0            999 V2000
    0.9190    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -2.3075    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -2.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -2.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533   -0.2450    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9388    0.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
DB02514

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-]C(=O)C(=C\OP(=O)=O)\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7O5P/c10-9(11)8(6-14-15(12)13)7-4-2-1-3-5-7/h1-6H,(H,10,11)/p-1/b8-6+

> <INCHI_KEY>
InChIKey=WSMRUPUEYOBWRC-SOFGYWHQSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.58340372744204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
224.995284814

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C9H6O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-phenyl-3-(phosphooxy)prop-2-enoate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.7812999999999997

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
225.1147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0983776921541533

> <JCHEM_POLAR_SURFACE_AREA>
83.5

> <JCHEM_REFRACTIVITY>
63.06570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-phenyl-3-(phosphooxy)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2z)-3-{[Oxido(Oxo)Phosphino]Oxy}-2-Phenylacrylate

$$$$