Mrv1652302102020352D          

 10  9  0  0  0  0            999 V2000
   -3.2156    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063696

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+

> <INCHI_KEY>
NSSALFVIQPAIQK-BQYQJAHWSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.774978292265025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-non-2-en-1-ol

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.822151074333334

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081474081720287

> <JCHEM_PKA_STRONGEST_BASIC>
-2.325763236655546

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.1025

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-non-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0063696

> <GENERIC_NAME>
(E)-2-Nonen-1-ol

$$$$