4812
  Mrv0541 02231217562D          

 21 23  0  0  1  0            999 V2000
   10.2277   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4461   -1.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    0.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04812

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)

> <INCHI_KEY>
MITFXPHMIHQXPI-UHFFFAOYSA-N

> <FORMULA>
C16H12ClNO3

> <MOLECULAR_WEIGHT>
301.724

> <EXACT_MASS>
301.050570962

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9954833709568185

> <JCHEM_AVERAGE_POLARIZABILITY>
31.33763201689208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.1294149

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656784715833823

> <JCHEM_PKA_STRONGEST_BASIC>
0.09100770678082863

> <JCHEM_POLAR_SURFACE_AREA>
63.330000000000005

> <JCHEM_REFRACTIVITY>
88.51160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04812

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Benoxaprofen

> <SYNONYMS>
(±)-benoxaprofen; (1)-2-(4-Chlorophenyl)benzoxazole-5-propionic acid; 2-(4-Chlorophenyl)-alpha-methyl-5-benzoxazoleacetic acid; 2-(4-chlorophenyl)-α-methyl-5-benzoxazoleacetic acid; 2-(p-chlorophenyl)-α-methyl-5-benzoxazoleacetic acid; Benoxaprofen; Benoxaprofene; Benoxaprofeno; Benoxaprofenum; DL-benoxaprofen

> <INTERNATIONAL_BRANDS>
Coxigon; Inflamid; Opren; Oraflex

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