Mrv1652303192001363D          

 22 24  0  0  0  0            999 V2000
    5.2603    1.0403   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -0.4174   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.2590   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324   -0.8122   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -1.2981    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.8733    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    0.0966   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455    0.5920   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.5306   -2.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    0.1492   -1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284    0.5664    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    0.0273    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    0.4998    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    0.5055    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1642    1.0102   -1.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1068   -0.0077   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    2.1338   -1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    1.5480   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -0.9923    1.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9990   -2.2454    2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -0.3934    3.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -1.3629    1.6826 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10  4  1  0  0  0  0
 18 11  1  0  0  0  0
 22  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000438

> <DATABASE_NAME>
CDB

> <SMILES>
CCCC1=CC2=C(C(O)=C1)C1=C(CC[C@@](C)(O)C1)C(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-5-6-12-9-15(20)17-13-11-19(4,21)8-7-14(13)18(2,3)22-16(17)10-12/h9-10,20-21H,5-8,11H2,1-4H3/t19-/m1/s1

> <INCHI_KEY>
SWBMWFGNFZCROR-LJQANCHMSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.351457513516245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-6,6,9-trimethyl-3-propyl-6H,7H,8H,9H,10H-cyclohexa[c]chromene-1,9-diol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.8348880610000005

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.964704611733296

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.35743171326148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8143201506732103

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
88.947

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-6,6,9-trimethyl-3-propyl-7H,8H,10H-cyclohexa[c]chromene-1,9-diol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000438

> <GENERIC_NAME>
Cannabitriolvarin

$$$$