AVF
  Mrv0541 02241213242D          

 31 33  0  0  0  0            999 V2000
   -2.9350    3.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -0.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    2.6695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    0.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    3.0820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    3.9070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639    1.4320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  2  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  8  7  2  0  0  0  0
  8 21  1  0  0  0  0
  9  8  1  0  0  0  0
 10 18  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 13  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  2  0  0  0  0
 20  9  2  0  0  0  0
 20 19  1  0  0  0  0
 22  5  1  0  0  0  0
 25  4  2  0  0  0  0
 26 30  1  0  0  0  0
 29  1  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07396

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)

> <INCHI_KEY>
InChIKey=KAJJGOCSAXKXBD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.95586954590051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
455.085968369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H17ClF3N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.37584240726314

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
455.815

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.110847969015378

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2546141153041726

> <JCHEM_PKA_STRONGEST_BASIC>
4.410066763571213

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
108.09859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07396

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid

$$$$