68715
  -OEChem-09191915253D

 39 40  0     1  0  0  0  0  0999 V2000
   -5.7262    3.0152   -0.2434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.6079    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358   -2.8032   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    2.0597   -0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -0.1894   -0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    0.7675   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863   -1.8021    0.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7302   -1.4867    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -0.8977    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -0.5770    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    1.5361    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    1.2547   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -1.2051    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.4731   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -0.9098    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.1780   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    0.8032   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    0.1716    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -0.2612   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    1.2909    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138    0.8582   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    1.6344   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -2.2785    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    1.0706    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    2.5621    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    1.6261    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505    0.5881   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    2.2476   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.3557   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -1.2185    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.6856   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -0.7172    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -1.1938   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -0.0895    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -0.8452   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -3.5304   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    1.8860    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    1.1153   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832    2.0574   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02798

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(OC1=CC=C(C=C1)C(O)C1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21)

> <INCHI_KEY>
ASDCLYXOQCGHNT-UHFFFAOYSA-N

> <FORMULA>
C17H17ClO4

> <MOLECULAR_WEIGHT>
320.77

> <EXACT_MASS>
320.0815367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76477705203359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.916023083333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.711799185528498

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4745093560456377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.363724091820416

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
83.71650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-({2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$