Mrv2104 06072104192D          

 18 19  0  0  0  0            999 V2000
    2.1956   -2.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -2.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -0.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -3.6268    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000131

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)CC(=O)CC1(C)CCC(O1)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3

> <INCHI_KEY>
WOFDWNOSFDVCDF-UHFFFAOYNA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.338

> <EXACT_MASS>
250.156894568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3469372670751011e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.007808220513887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.271921523333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.868678686284605

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
69.76970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$