991
  Mrv0541 02231215092D          

 22 24  0  0  0  0            999 V2000
    3.9298    0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    3.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00991

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)

> <INCHI_KEY>
OFPXSFXSNFPTHF-UHFFFAOYSA-N

> <FORMULA>
C18H15NO3

> <MOLECULAR_WEIGHT>
293.3166

> <EXACT_MASS>
293.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9910865133072911

> <JCHEM_AVERAGE_POLARIZABILITY>
31.687704647129472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.463366851666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9539368664156385

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5865251770999926

> <JCHEM_POLAR_SURFACE_AREA>
63.330000000000005

> <JCHEM_REFRACTIVITY>
81.87930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00991

> <SECONDARY_ACCESSION_NUMBERS>
APRD00030

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxaprozin

> <SYNONYMS>
Oxaprozin; Oxaprozina; Oxaprozine; Oxaprozinum

> <PRODUCTS>
Apo-oxaprozin; Coxanto; Daypro; Daypro Alta; Oxaprozin; Rhoxal-oxaprozin

> <INTERNATIONAL_BRANDS>
Alvo; Danoprox; Dayrun; Deflam; Duraprox; Walix

> <SALTS>
Oxaprozin potassium

$$$$