Mrv0541 10291318072D          

 20 22  0  0  0  0            999 V2000
   -0.1600   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.1308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.7250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -2.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
  7 18  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01282

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C2N(C(=O)CC2=C1)C1=C(Cl)C=C(O)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClFNO2/c1-8-2-3-13-9(4-8)5-14(20)18(13)15-11(16)6-10(19)7-12(15)17/h2-4,6-7,19H,5H2,1H3

> <INCHI_KEY>
RVWXBXJNQUDTIJ-UHFFFAOYSA-N

> <FORMULA>
C15H11ClFNO2

> <MOLECULAR_WEIGHT>
291.705

> <EXACT_MASS>
291.046234513

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1258624299101105

> <JCHEM_AVERAGE_POLARIZABILITY>
28.10766516517087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chloro-6-fluoro-4-hydroxyphenyl)-5-methyl-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.5506773846666664

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.130370289317439

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.841712913833099

> <JCHEM_PKA_STRONGEST_BASIC>
-5.618775764407048

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
74.52169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01282

> <NAME>
Lumiracoxib metabolite M25

> <UNII>
B4RZ5Y4TJO

$$$$