041
  Mrv0541 02241213012D          

 20 22  0  0  0  0            999 V2000
    2.4038   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    0.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.7025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06832

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC2=C(OC(=N2)C2=CC=C(O)C(F)=C2)C(C=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2

> <INCHI_KEY>
MQIMZDXIAHJKQP-UHFFFAOYSA-N

> <FORMULA>
C15H10FNO3

> <MOLECULAR_WEIGHT>
271.2432

> <EXACT_MASS>
271.064471396

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.26437793817200467

> <JCHEM_AVERAGE_POLARIZABILITY>
27.210100644626195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.6169090169999993

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.50134791930803

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.52527651572718

> <JCHEM_PKA_STRONGEST_BASIC>
1.0039538268283155

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
81.68920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06832

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Prinaberel

> <SYNONYMS>
Prinaberel

$$$$