712
  Mrv1652305271900122D          

 18 19  0  0  1  0            999 V2000
    1.6500    0.7466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2866

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)

> <INCHI_KEY>
SYTBZMRGLBWNTM-UHFFFAOYSA-N

> <FORMULA>
C15H13FO2

> <MOLECULAR_WEIGHT>
244.2609

> <EXACT_MASS>
244.089957865

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.231700553762323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.943907682

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.421757643734796

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.29270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flurbiprofen

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2866

> <NAME>
Flurbiprofen

> <CAS>
5104-49-4

> <SYNONYMS>
(+-)-2-Fluoro-alpha-methyl-4-biphenylacetic acid; 2-(2-Fluorobiphenyl-4-yl)propanoic acid; 2-Fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid; 3-Fluoro-4-phenylhydratropic acid; Acustop Cataplasma; Adofeed; Ansaid; Antadys; Cebutid; FLP; Flurbiprofene; Flurbiprofeno; Flurbiprofenum; Flurofen; Froben; Froben Sr; Ocufen; Ocuflur; S-flurbiprofen; Stayban; Strefen; Strepfen; Strepsils; Strepsils Intensive; TransAct; Urbifen; Zepolas

> <TYPES>
Organic Compound; Organofluoride; Drug; Anti-Inflammatory Agent; Analgesic; Anti-Inflammatory Agent, Non-Steroidal; Cyclooxygenase Inhibitor; Metabolite; Carbonic Anhydrase Inhibitor; Synthetic Compound

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