11460087
  -OEChem-10051721263D

 32 33  0     1  0  0  0  0  0999 V2000
   -4.8376    1.9447   -0.8319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -1.2378    0.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -3.5096   -1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -3.8525    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -1.0250    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.5753   -0.0217 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2360    0.4352    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.8725   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.3633    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -3.0862   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.4960    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    2.2380   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    2.7288    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    3.1661   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -0.9981   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.7528    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -0.2418   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    1.5091    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    1.0119   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -1.2157    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -1.5566   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.1800   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    0.1595   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    1.0358    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    2.5787   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    3.4513    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    4.2293   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -1.9767   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    1.1392    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -0.6429   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    2.4819    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -4.4875   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08760

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(OC1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1

> <INCHI_KEY>
CPBLTMSKPQDJPW-AWEZNQCLSA-N

> <FORMULA>
C15H13ClO3

> <MOLECULAR_WEIGHT>
276.715

> <EXACT_MASS>
276.055321989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999539089312152

> <JCHEM_AVERAGE_POLARIZABILITY>
27.694647623503545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.1226931449999995

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6638170107334007

> <JCHEM_PKA_STRONGEST_BASIC>
-4.907584695309134

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
72.52350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$