Mrv1718006121800512D          

 29 30  0  0  0  0            999 V2000
   -2.8583    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  2  0  0  0  0
  7  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  2  0  0  0  0
  8 10  2  0  0  0  0
 19 20  1  0  0  0  0
  2  3  2  0  0  0  0
 20 21  2  0  0  0  0
 21  1  1  0  0  0  0
 10 11  1  0  0  0  0
 18 22  1  0  0  0  0
  4  6  2  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
 19 24  1  0  0  0  0
  1  2  1  0  0  0  0
 24 25  1  0  0  0  0
 12 13  1  0  0  0  0
 15 26  1  0  0  0  0
  5  7  2  0  0  0  0
 14 27  1  0  0  0  0
 13 14  2  0  0  0  0
 27 28  1  0  0  0  0
  3  4  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06133

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(\C=C\C(\O)=C\C(=O)\C=C\C2=CC(OC)=C(OC)C=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-

> <INCHI_KEY>
ZMGUKFHHNQMKJI-CIOHCNBKSA-N

> <FORMULA>
C23H24O6

> <MOLECULAR_WEIGHT>
396.439

> <EXACT_MASS>
396.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.038561546273975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.050827468666666

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.036529462814151

> <JCHEM_PKA_STRONGEST_BASIC>
-4.268310574136389

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
115.0909

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06133

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dimethylcurcumin

$$$$