Mrv1652303202019002D          

 18 20  0  0  0  0            999 V2000
    4.7639    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    2.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589    1.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    3.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    3.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    3.2931    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  8 18  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000322

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(O)=C2C(CCC22C=CC(=O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3-4,6-9,17H,2,5H2,1H3

> <INCHI_KEY>
LYSXDJPKAGMDNO-UHFFFAOYSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.274

> <EXACT_MASS>
242.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.379965001146047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7'-hydroxy-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-2,5-dien-4-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.7931703323333332

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.295724656604559

> <JCHEM_PKA_STRONGEST_BASIC>
-4.752056358769323

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
71.23580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7'-hydroxy-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-2,5-dien-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000322

> <GENERIC_NAME>
cannabispiradienone

$$$$