122335
  -OEChem-10051721213D

 48 49  0     0  0  0  0  0  0999 V2000
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    1.6330    0.6553   -1.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.1803    0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -0.9576    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -1.7339    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.2526   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    1.8562   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.9045    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    2.3669   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988   -1.2033    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    1.8473   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    1.3882    1.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.3704   -1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.9112    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    0.3013    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    1.2954   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198   -1.4373   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -0.5351    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    0.3315    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -0.5706   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494   -1.4196    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948   -2.3829   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798   -0.5168    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062   -2.8016    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -1.6701    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8342   -0.5668   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -2.2673   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -1.2020   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    3.1399   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    2.8840    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    2.2127   -2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6872    0.5727    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    1.7866    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    1.0225    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -0.6378   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3172   -2.7724   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -3.2299   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3142   -1.5098    2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4113   -0.2189    3.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5135   -2.6415    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08486

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
BNFRJXLZYUTIII-UHFFFAOYSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.4009

> <EXACT_MASS>
341.162708229

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996357273885168

> <JCHEM_AVERAGE_POLARIZABILITY>
37.384082501201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.393980952666667

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.007495501590686

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.561701981634737

> <JCHEM_PKA_STRONGEST_BASIC>
-4.663295385790481

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
97.4803

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$