269
  Mrv0541 02241213052D          

 12 12  0  0  0  0            999 V2000
    0.5304   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    0.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5304    0.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985    1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    2.1895    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06934

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CCCl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1

> <INCHI_KEY>
JZFUHAGLMZWKTF-SECBINFHSA-N

> <FORMULA>
C9H11ClO

> <MOLECULAR_WEIGHT>
170.636

> <EXACT_MASS>
170.049842681

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.5824428951522046e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
17.960389385535457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-3-chloro-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.9901127016666664

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.444720750792806

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0416791436032264

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06934

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-3-chloro-1-phenylpropan-1-ol

$$$$