40803885
  -OEChem-07301911513D

 27 28  0     1  0  0  0  0  0999 V2000
   -5.0510    1.5459    0.6781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -2.6591   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    1.4852    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -1.3388   -0.7427 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2936   -0.5925   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -0.6111   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    0.2811   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.7683    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.3480   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -0.9034    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403    0.9794   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -0.0703    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    1.0146   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -0.2366    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    0.8036    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    0.7223    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -1.5131   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    0.4277   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -1.4373    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    0.5841   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980   -1.6371    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961    1.6587   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.2143    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    1.7594   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.4724    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -3.0960   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834    1.2430    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02646

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,15-16H/t13-/m0/s1

> <INCHI_KEY>
FPEZWQDQFWRURM-ZDUSSCGKSA-N

> <FORMULA>
C13H11ClO2

> <MOLECULAR_WEIGHT>
234.68

> <EXACT_MASS>
234.0447573

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.71817970953845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(R)-(4-chlorophenyl)(hydroxy)methyl]phenol

> <JCHEM_LOGP>
3.2906155906666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.85242638890479

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.467812696610816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.359599125010648

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
63.9424

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(carboxymethoxy)ethyl]-4-[(R)-(4-chlorophenyl)(phenyl)methyl]-1-hydroxypiperazin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$