Mrv1652309102019502D          

 16 15  0  0  0  0            999 V2000
 9983.4462 9982.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1596 9982.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7313 9982.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.8751 9982.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.0166 9982.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.7313 9983.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.5906 9982.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9981.2997 9982.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.3040 9982.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.0009 9983.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1762 9983.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9980.5850 9982.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0195 9982.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.8704 9982.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.1557 9982.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9979.8704 9983.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000351

> <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-ATGUSINASA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.708505135468293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6E)-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>
nerolidol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000351

> <GENERIC_NAME>
(±)-trans-Nerolidol

$$$$