Mrv0541 02231218052D          

 21 23  0  0  0  0            999 V2000
    5.8469    1.1959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609    0.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    0.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    2.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    3.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05016

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)

> <INCHI_KEY>
OOUGLTULBSNHNF-UHFFFAOYSA-N

> <FORMULA>
C15H9FN2O3

> <MOLECULAR_WEIGHT>
284.242

> <EXACT_MASS>
284.059720369

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999205172821387

> <JCHEM_AVERAGE_POLARIZABILITY>
27.656075016957125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.9193923773333337

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9006182451583222

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5868892307810945

> <JCHEM_POLAR_SURFACE_AREA>
76.22

> <JCHEM_REFRACTIVITY>
94.6594

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05016

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ataluren

> <SYNONYMS>
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid; Ataluren

> <PRODUCTS>
Translarna

$$$$