Mrv1652303192001553D          

 18 20  0  0  0  0            999 V2000
   -1.1061    3.3194    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -2.5189   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    1.0998   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -0.3146    1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -1.7402   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525    0.5546   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.8745    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.5418    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    0.7926    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -1.4282   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    0.7184    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -0.4278    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    0.8867    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -0.2272    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.4758   -0.3039 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7023    1.2347    0.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -0.4979    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    2.1001    0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000758

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(O)=CC2=C1C1(CC2)C=CC(=O)C=C1

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

> <INCHI_KEY>
YDQGBHYBGYGBPF-UHFFFAOYSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.274

> <EXACT_MASS>
242.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.169930595571277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.7931703323333332

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.543673832288837

> <JCHEM_PKA_STRONGEST_BASIC>
-4.763365188100878

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
71.23580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000758

> <GENERIC_NAME>
Iso-cannabispiradienone

$$$$