Bismethoxycurcumin
  Mrv2104 06072104312D          

 23 24  0  0  0  0            999 V2000
    4.6326    1.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    1.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9195   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036    0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761   -0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4906    0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4906   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051   -0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 23  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001671

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+

> <INCHI_KEY>
PREBVFJICNPEKM-YDWXAUTNSA-N

> <FORMULA>
C19H16O4

> <MOLECULAR_WEIGHT>
308.333

> <EXACT_MASS>
308.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03151338853801106

> <JCHEM_AVERAGE_POLARIZABILITY>
33.18010683975318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
4.439867082333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.255946821391188

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.698222489849178

> <JCHEM_PKA_STRONGEST_BASIC>
-4.648276198411537

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
90.88420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisdemethoxycurcumin

> <JCHEM_VEBER_RULE>
0

$$$$