Mrv1652303202019002D          
 
 16 16  0  0  1  0            999 V2000
   12.6878   -9.5531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9656   -9.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878  -10.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3988   -9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3125  -10.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2547   -9.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6263   -8.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3703   -8.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9656  -10.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201  -10.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1134   -9.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2547  -10.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8244   -9.1334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5813  -10.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5390   -9.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8206   -8.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000222

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1

> <INCHI_KEY>
KPQMCAKZRXOZLB-KOIHBYQTSA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.3

> <EXACT_MASS>
224.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.632846988257995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.4189990350000001

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.318580056729672

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.40300283457503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6687152382363992

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
64.9272

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,9R)-vomifoliol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000222

> <GENERIC_NAME>
Blumenol a

$$$$