Mrv1652303192001553D          

 18 20  0  0  0  0            999 V2000
    5.5090   -0.8916   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    2.2228    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -1.3584   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    1.0117   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    1.3551    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -0.9317    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    0.7256   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    1.2367    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -1.0066   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657    1.1570    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -0.2478   -0.4171 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3804    0.1480    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -1.1541   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -0.0202    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    0.1977    0.4907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2917   -0.6280   -1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -2.3612   -0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    0.2325   -0.0491 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  1  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>
CDB000761

> <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-WGRBQBNCSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.322

> <EXACT_MASS>
248.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.640678940737615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000761

> <GENERIC_NAME>
alpha-Cannabispiranol

$$$$