Mrv2104 06072104342D          

 24 26  0  0  0  0            999 V2000
    7.1447    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  2  0  0  0  0
 21  1  1  0  0  0  0
 21 11  1  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001878

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(OC)=C(C=C1)C1CC(=O)C2=C(OC)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C18H18O6/c1-21-11-4-5-12(14(8-11)22-2)15-9-13(20)18-16(23-3)6-10(19)7-17(18)24-15/h4-8,15,19H,9H2,1-3H3

> <INCHI_KEY>
JVUGHKAZGNYYCA-UHFFFAOYNA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.336

> <EXACT_MASS>
330.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12200811121360214

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33813646575076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.319224896666666

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.390255137050174

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.857101795427936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.280543350878845

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
86.71759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cerasinone

> <JCHEM_VEBER_RULE>
0

$$$$