Mrv0541 02241215262D          

 18 19  0  0  0  0            999 V2000
    1.0308    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
M  END
> <DATABASE_ID>
FDB002515

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C2C=CC(=O)OC2=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3

> <INCHI_KEY>
MBRLOUHOWLUMFF-UHFFFAOYSA-N

> <FORMULA>
C15H16O3

> <MOLECULAR_WEIGHT>
244.2857

> <EXACT_MASS>
244.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.33844022351429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.3542553490000007

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8409774360376465

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
72.2546

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
osthole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002515

> <GENERIC_NAME>
Osthol

$$$$