71771
  -OEChem-10051723003D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.3570    1.3844   -2.3916 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    0.3061    2.7011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    0.1594    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.6106   -1.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362    2.0411   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    1.5305    1.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.0707    0.3213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -1.9041    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -1.3085    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -1.1058    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -3.2676    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -2.0764   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.9130    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -4.0356   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -3.4399   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -0.5079   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    1.5743   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    1.0967    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    2.4081   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    1.9305    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    2.5861   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    0.7812   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    1.4744    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -0.3140    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.7628    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    0.6097    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -3.7455    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -1.6401   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -5.0971   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -4.0381   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284    2.9264   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184    2.0803    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    3.2353   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    0.0139   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    1.5270   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    2.5009   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 36  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MNIPYSSQXLZQLJ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$