Mrv1652303192001373D          

 24 25  0  0  0  0            999 V2000
   -7.1753   -0.2485   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -2.4610   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    1.2252   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    3.3249   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370   -0.0196   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888   -0.5423    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659   -0.3201    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -0.9986   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -0.2014   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.9763    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -1.5014    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.4151   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -1.5384    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069   -0.7218    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    1.2561    0.8725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2326   -1.2056    1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    0.6905    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -0.0936    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    0.2837    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.8402   -0.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3105   -1.9440    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -2.0282    2.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -0.2266    2.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    1.7746   -0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  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 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 21  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000442

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCC1=CC(O)=C2C(=O)[C@@H](CCC(C)=O)C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-5-6-7-8-14-11-16(22)18-17(12-14)24-20(3,4)15(19(18)23)10-9-13(2)21/h11-12,15,22H,5-10H2,1-4H3/t15-/m1/s1

> <INCHI_KEY>
NHZMSIOYBVIOAF-OAHLLOKOSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.733971534327246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.088353614666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.634252044054794

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.83960016682758

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9285008273513835

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
94.54039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-hydroxy-2,2-dimethyl-3-(3-oxobutyl)-7-pentyl-3H-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000442

> <GENERIC_NAME>
Cannabichromanon

$$$$