[6]-Gingerdione
  Mrv2104 06072104242D          

 21 21  0  0  0  0            999 V2000
   13.9492   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2347   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5203   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8058   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3768   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3768   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6624   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9479   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9479   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2334   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000614

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCC\C(O)=C\C(=O)CCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-12,18,20H,3-7,9H2,1-2H3/b14-12-

> <INCHI_KEY>
PNKMFYBIRZAWQN-OWBHPGMISA-N

> <FORMULA>
C17H24O4

> <MOLECULAR_WEIGHT>
292.375

> <EXACT_MASS>
292.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007702628350219844

> <JCHEM_AVERAGE_POLARIZABILITY>
33.229272392316666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.018400008333332

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.338685423871118

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.179418969964066

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830173673721828

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
84.73330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gingerdione

> <JCHEM_VEBER_RULE>
0

$$$$