Mrv0541 02241220202D          

 16 15  0  0  0  0            999 V2000
   -3.9318   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    0.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  3  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4929

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CCCC(C)=CCCC(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

> <INCHI_KEY>
FQTLCLSUCSAZDY-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.71035715485764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
74.00919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nerolidol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4929

> <NAME>
Nerolidol

> <CAS>
7212-44-4

> <SYNONYMS>
(+/-)-Nerolidol; 3,7,11-Trimethyl-1,6,10-Dodecatrien-3-ol; 3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene; Humbertiol?; Melaleucol; Peruviol; Stirrup

> <TYPES>
Organic Compound; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

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