452
  Mrv0541 02241213112D          

 25 26  0  0  0  0            999 V2000
   -1.5507   -2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -2.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -1.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -1.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -0.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -0.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    0.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.4169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.5919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6 25  1  0  0  0  0
  6  7  2  0  0  0  0
  7 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07085

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=CC(F)=C(Cl)C=C1NCC(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)

> <INCHI_KEY>
LBMZLHCAPBBOFS-UHFFFAOYSA-N

> <FORMULA>
C17H14ClFN2O4

> <MOLECULAR_WEIGHT>
364.755

> <EXACT_MASS>
364.062612858

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996395422044514

> <JCHEM_AVERAGE_POLARIZABILITY>
34.59206392528083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.620286188666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.176401174678071

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5576227243041476

> <JCHEM_PKA_STRONGEST_BASIC>
0.27583849572434493

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
93.29389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID

$$$$