642409
  -OEChem-10051720533D

 22 22  0     1  0  0  0  0  0999 V2000
    3.0738   -1.6525    0.4039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    2.2731    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    0.8598    0.4784 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0483    0.6483   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    0.3018    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.8088   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    1.0917   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.0101    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    0.5701   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.5317    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.7416   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    0.4484    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.1233   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    1.1888   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -0.8560   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -1.3645   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    2.1116   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.6365    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    1.1837   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -2.5522    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    2.6057    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487   -1.1480   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06934

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JZFUHAGLMZWKTF-SECBINFHSA-N/SDF?record_type=3d

> <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

$$$$