Mrv1652309102123472D          

 24 25  0  0  0  0            999 V2000
    8.0057   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    1.2571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244635

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(OC(CCCCCC2=CC=C(Cl)C=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClO3/c1-15-7-13-18(14-8-15)24-19(20(22)23)6-4-2-3-5-16-9-11-17(21)12-10-16/h7-14,19H,2-6H2,1H3,(H,22,23)

> <INCHI_KEY>
DDDYMWYRGWBBNA-UHFFFAOYSA-N

> <FORMULA>
C20H23ClO3

> <MOLECULAR_WEIGHT>
346.85

> <EXACT_MASS>
346.1335723

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52537951370856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(4-chlorophenyl)-2-(4-methylphenoxy)heptanoic acid

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
6.414389194333332

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007269407232192

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896736570955317

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
95.96869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(4-chlorophenyl)-2-(4-methylphenoxy)heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0244635

> <GENERIC_NAME>
2-(4-Methylphenoxy)-7-(4-chlorophenyl)heptanoic acid

$$$$