1009
  Mrv0541 02231215102D          

 19 20  0  0  1  0            999 V2000
    1.6500   -2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01009

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

> <INCHI_KEY>
DKYWVDODHFEZIM-UHFFFAOYSA-N

> <FORMULA>
C16H14O3

> <MOLECULAR_WEIGHT>
254.2806

> <EXACT_MASS>
254.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992374335988319

> <JCHEM_AVERAGE_POLARIZABILITY>
26.56281979152967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-benzoylphenyl)propanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.613333421

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.882608970976492

> <JCHEM_PKA_STRONGEST_BASIC>
-7.457434189163899

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
72.51560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01009

> <SECONDARY_ACCESSION_NUMBERS>
APRD01059; DB05823; DB05335

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Ketoprofen

> <SYNONYMS>
2-(3-Benzoylphenyl)propionic acid; 3-Benzoyl-alpha-methylbenzeneacetic acid; 3-Benzoyl-α-methylbenzeneacetic acid; 3-Benzoylhydratropic acid; Ketoprofen; Ketoprofeno; L'acide (benzoyl-3-phenyl)-2-propionique; m-Benzoylhydratropic acid

> <PRODUCTS>
Ketophene; Ketoprofen; Ketoprofen SR; Ketoprofen Suppositories; Ketoprofen-E; Ketoprofen-E Ect 100mg; Ketoprofen-E Ect 50mg; Ketoprofen-SR - Srt 200mg; Kiprofen; Novo-keto Suppositories 100mg; Novo-keto-EC Tab 100mg; Novo-keto-EC Tab 50mg; Nu-ketoprofen Cap 50mg; Nu-ketoprofen-E Ect 100mg; Nu-ketoprofen-E Ect 50mg; Orafen - Sup RT 100mg; Orudis 100; Orudis 50; Orudis Cap 50mg; Orudis E-100; Orudis E-50; Orudis SR-200; Oruvail; Oruvail 150; Oruvail 200; Oruvail Extended Release; Oruvail Extended-Release; PMS-ketoprofen; PMS-ketoprofen Capsules; PMS-ketoprofen E-100 - Ect; PMS-ketoprofen E-50 - Ect 50mg; Rhodis; Rhodis Cap 50mg; Rhodis EC; Rhodis SR 200mg; Rhovail 150; Rhovail 200; Vopac - Ketoprofen, Lidocaine Hydrochloride Pac

> <INTERNATIONAL_BRANDS>
Actron; Alrheumun; Capisten; Epatec; Fastum; Menamin; Orudis; Orudis KT; Orugesic; Oscorel; Profenid; Toprec

> <SALTS>
Ketoprofen lysine; Ketoprofen sodium

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