Mrv2104 06072104342D          

 24 25  0  0  0  0            999 V2000
   -3.3705    1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -1.0473    0.0000 O   0  0  0  0  0  0  0  0  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  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 11  2  0  0  0  0
 15 10  1  0  0  0  0
 13 17  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  4 22  1  0  0  0  0
  2 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 23  1  0  0  0  0
  7 24  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001885

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(OC)=C(\C=C\C(=O)C2=C(OC)C=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c1-22-13-6-4-11(16(10-13)23-2)5-7-14(20)18-15(21)8-12(19)9-17(18)24-3/h4-10,19,21H,1-3H3/b7-5+

> <INCHI_KEY>
CWMMCBXYWVPWJL-FNORWQNLSA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.336

> <EXACT_MASS>
330.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4059031311356275

> <JCHEM_AVERAGE_POLARIZABILITY>
34.15282508270362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.4601808686666664

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.803587248482762

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.197876875754718

> <JCHEM_PKA_STRONGEST_BASIC>
-4.382754120389406

> <JCHEM_POLAR_SURFACE_AREA>
85.22

> <JCHEM_REFRACTIVITY>
90.22839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerasin

> <JCHEM_VEBER_RULE>
0

$$$$