Mrv1652303192001553D          

 18 20  0  0  0  0            999 V2000
    5.5691    0.6689    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -2.1124   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -0.3316    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    1.4972   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -1.7214   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -0.0717    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.5849   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -1.2233   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.8483    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -1.1609   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    0.6722    0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3292   -0.2240   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    0.8938    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -0.1085    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897   -0.2534    0.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4741    0.0830   -0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    1.9454    1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.2959   -0.1508 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  1  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
 15  5  1  6  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  1  6  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>
CDB000760

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC2=C(C(O)=C1)[C@@]1(CC2)CC[C@H](O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h8-9,11,16-17H,2-7H2,1H3/t11-,15-

> <INCHI_KEY>
ZFFYHYZOCYEEPL-FUKZOUPISA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.322

> <EXACT_MASS>
248.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.765092251232552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4s)-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-4,7'-diol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.590022551333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.259055657994285

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.108200296155209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6854927419979067

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
70.07730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4s)-5'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-indene]-4,7'-diol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000760

> <GENERIC_NAME>
Beta-cannabispiranol

$$$$