234
  Mrv0541 02231215542D          

 30 32  0  0  0  0            999 V2000
    2.4048   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -3.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -4.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229   -3.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -5.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -5.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    3.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    3.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    2.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    3.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    3.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    1.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -2.3297    0.0000 F   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
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 29  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02014

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(O)C=CC=C1OC\C=C\C1=CC(C2=CC(=NO2)C(O)=O)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+

> <INCHI_KEY>
QKHWJUMLYAYZFS-ONEGZZNKSA-N

> <FORMULA>
C21H16FNO7

> <MOLECULAR_WEIGHT>
413.3526

> <EXACT_MASS>
413.091080076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0008493210343195

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09210029592363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-1,2-oxazole-3-carboxylic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.617782038666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.781728238606439

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9039532092657496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.17001341781634

> <JCHEM_POLAR_SURFACE_AREA>
119.09000000000002

> <JCHEM_REFRACTIVITY>
105.01489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02014

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00090

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-Fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]-1-propen-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid

> <SYNONYMS>
5-{2-fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid

$$$$