L35
  Mrv0541 02241213512D          

 25 26  0  0  0  0            999 V2000
    1.1887   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    3.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887   -1.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -0.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -1.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    3.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    3.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -3.7704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -3.7704    0.0000 Cl  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
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08077

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(OC1=CC=C(NC(=O)NC2=CC(Cl)=CC(Cl)=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)

> <INCHI_KEY>
OYJPTSMWFKGZJM-UHFFFAOYSA-N

> <FORMULA>
C17H16Cl2N2O4

> <MOLECULAR_WEIGHT>
383.226

> <EXACT_MASS>
382.048712424

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998011693826866

> <JCHEM_AVERAGE_POLARIZABILITY>
37.62086330198544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.648586684666666

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.363697749567063

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3841183635678487

> <JCHEM_PKA_STRONGEST_BASIC>
-4.410402948013055

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
97.41739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08077

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID

$$$$