Mrv0541 10291317362D          

 22 23  0  0  0  0            999 V2000
   -0.4017   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    0.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -0.6035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.6035    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
   -0.4018    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    3.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    3.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.6964    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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01275

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC(=CC=C1NC1=C(Cl)C=CC=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClFNO4/c16-10-2-1-3-11(17)14(10)18-12-5-4-8(15(21)22)6-9(12)7-13(19)20/h1-6,18H,7H2,(H,19,20)(H,21,22)

> <INCHI_KEY>
BXCHBMAYKCJHJB-UHFFFAOYSA-N

> <FORMULA>
C15H11ClFNO4

> <MOLECULAR_WEIGHT>
323.704

> <EXACT_MASS>
323.036063757

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9955079997739615

> <JCHEM_AVERAGE_POLARIZABILITY>
29.662656224175635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carboxymethyl)-4-[(2-chloro-6-fluorophenyl)amino]benzoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.455249401333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.66027176632518

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.63597356254678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.260336444018953

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
78.12919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01275

> <NAME>
5-Carboxylumiracoxib (M11)

> <UNII>
VO6O6IY8T0

$$$$