23615309
  -OEChem-10051721113D

 25 25  0     0  0  0  0  0  0999 V2000
   -0.8211   -1.6383    0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -1.2248   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -0.2015    0.2859 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5550    1.4845    1.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -0.1646    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    0.4479   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -0.5452   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    1.0761   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -1.0501    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.1265   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    1.4318   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847   -0.6943    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3103    0.5465    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    0.4369   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -0.1939   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    0.4154    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    1.3717   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.6628   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    1.7966   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319   -2.0223    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -1.0359   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223    2.3979   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016   -1.3833    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3584    0.8233    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    1.3488    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DB07911

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QPGAZPBFRAAJBD-XBXARRHUSA-M/SDF?record_type=3d

> <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

$$$$