HPK
  Mrv0541 02241213442D          

 16 16  0  0  0  0            999 V2000
    1.8449    2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -2.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -2.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130   -3.7276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7274   -2.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  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
  5  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
DB07911

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+

> <INCHI_KEY>
QPGAZPBFRAAJBD-XBXARRHUSA-M

> <FORMULA>
C12H9O4

> <MOLECULAR_WEIGHT>
217.1975

> <EXACT_MASS>
217.050083776

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999323328680075

> <JCHEM_AVERAGE_POLARIZABILITY>
21.22017842750931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-2,6-dioxo-6-phenylhex-3-enoate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.0873679039999997

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.877100750653815

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8304156760653085

> <JCHEM_PKA_STRONGEST_BASIC>
-7.514937402074774

> <JCHEM_POLAR_SURFACE_AREA>
74.27000000000001

> <JCHEM_REFRACTIVITY>
69.23150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07911

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE

$$$$