Mrv1652303192001303D          

 18 20  0  0  0  0            999 V2000
    5.1949    0.4298    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -1.0770   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    1.5825   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.4261    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -1.4274   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    1.0011   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -0.5452    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -0.5736   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    0.4301    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.5663   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203    1.0157    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.0629   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    0.4200    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.0772   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.2020   -0.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5326    1.7224    1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    0.9215    2.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -0.0791   -0.6777 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  1  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 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000324

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC2=C(C(O)=C1)[C@@]1(CC2)CCC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3/t15-/m1/s1

> <INCHI_KEY>
MVYJADZNMQXLJB-OAHLLOKOSA-N

> <FORMULA>
C15H16O3

> <MOLECULAR_WEIGHT>
244.29

> <EXACT_MASS>
244.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.21923365066192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-7'-hydroxy-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-inden]-2-en-4-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.795346842666667

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.508191266631396

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.33216128296867

> <JCHEM_PKA_STRONGEST_BASIC>
-4.651574482153948

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
70.1425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-7'-hydroxy-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-inden]-2-en-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000324

> <GENERIC_NAME>
dehydrocannabispiran

$$$$