Mrv1909 02132017482D          

 15 14  0  0  0  0            999 V2000
   -4.9508   -0.3412    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    0.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  3  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02619

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OCCCCCCCCCCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2

> <INCHI_KEY>
ASIDMJNTHJYVQJ-UHFFFAOYSA-N

> <FORMULA>
C12H25BrO

> <MOLECULAR_WEIGHT>
265.23

> <EXACT_MASS>
264.108878069

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.747455040604531e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.317443690954647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-bromododecan-1-ol

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.465279768

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.90610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02619

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
12-Bromo-1-dodecanol

$$$$