Mrv1652303202019022D          

 18 20  0  0  0  0            999 V2000
    1.4793   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -0.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    0.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.5504    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
 11 12  1  0  0  0  0
 12 13  1  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  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
  3 18  1  0  0  0  0
  8 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000476

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(O)=CC2=C1C1(CC2)CCC(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-18-13-9-12(17)8-10-2-5-15(14(10)13)6-3-11(16)4-7-15/h8-9,17H,2-7H2,1H3

> <INCHI_KEY>
ZKJMXTKGSQHXEC-UHFFFAOYSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.306

> <EXACT_MASS>
246.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.79058634125945

> <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]-4-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.797523353

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.704487296167837

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.552494128318596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8460492302736435

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
69.0492

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000476

> <GENERIC_NAME>
Isocannabispiran

$$$$