Mrv1572004221604482D          

 23 24  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06736

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)

> <INCHI_KEY>
MNIPYSSQXLZQLJ-UHFFFAOYSA-N

> <FORMULA>
C16H13Cl2NO4

> <MOLECULAR_WEIGHT>
354.18

> <EXACT_MASS>
353.0221633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75908110296551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
3.8828865976666664

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.40179059368963

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4446704448058862

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0761521343301212

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
86.3151

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aceclofenac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06736

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aceclofenac

> <SYNONYMS>
2-[(2,6-dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester; 2-[(2,6-dichlorophenyl)amino]phenylacetoxyacetic acid; 2-[(2',6'-dichlorophenyl)amino]phenylacetoxyacetic acid; Aceclofenac; Acéclofénac; Aceclofenac betadex; Aceclofenaco; Aceclofenacum; glycolic acid [o-(2,6-dichloroanilino)phenyl]acetate ester

> <PRODUCTS>
Clanza CR

> <INTERNATIONAL_BRANDS>
Cincofen; Clanza; Hifenac

$$$$