Mrv1652303192001363D          

 25 27  0  0  0  0            999 V2000
    7.8990   -0.0744    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -0.9876    2.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -2.8079    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789    1.0679   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876   -0.1621    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    0.0285   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -0.0311   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.0070   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -0.9426    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    0.2358    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.4487   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -0.0238    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    0.8108   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.6072    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    1.2620   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -0.2104    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    0.2275   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.4344   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    0.9130   -1.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7936   -1.3048    1.5945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3358    0.2495   -1.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6807    1.9345   -2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    2.2313   -1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -1.0621   -1.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -1.0649    1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000435

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=CC(O)=C2C(OC(C)(C)C3=C2[C@H](O)[C@@](C)(O)CC3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,19,22-24H,5-10H2,1-4H3/t19-,21-/m0/s1

> <INCHI_KEY>
ZLYNXDIDWUWASO-FPOVZHCZSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.32767897913445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10S)-6,6,9-trimethyl-3-pentyl-6H,7H,8H,9H,10H-cyclohexa[c]chromene-1,9,10-triol

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.805029244

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.244580948336683

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.24144165351176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2498226261544296

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
99.3565

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10S)-6,6,9-trimethyl-3-pentyl-7H,8H,10H-cyclohexa[c]chromene-1,9,10-triol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000435

> <GENERIC_NAME>
Cannabitriol

$$$$