Mrv1652309272007292D          

 16 15  0  0  0  0            999 V2000
   -3.9618    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    1.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    1.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.1441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4521    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  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
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 11 14  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000483

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)=CCC\C(C)=C/CC[C@](C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-/t15-/m1/s1

> <INCHI_KEY>
FQTLCLSUCSAZDY-QKXCFHHRSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.79242043868361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.307206727666666

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388332120984

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2856635435302817

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
74.0092

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000483

> <GENERIC_NAME>
(+)-nerolidol

$$$$