Mrv1652309061623072D          

 24 24  0  0  0  0            999 V2000
   -0.2726   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1305   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1305    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001945

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2.C4H11N/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-3-5-4-2/h1-7,17H,8H2,(H,18,19);5H,3-4H2,1-2H3

> <INCHI_KEY>
ZQVZPANTCLRASL-UHFFFAOYSA-N

> <FORMULA>
C18H22Cl2N2O2

> <MOLECULAR_WEIGHT>
369.29

> <EXACT_MASS>
368.1058334

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
28.009282140604714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
4.259009233333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.40187487777428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.995651870366132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0760497458522584

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
75.46140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diclofenac; diethylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001945

> <NAME>
Diclofenac diethylamine

> <DRUG_DRUGBANK_ID>
DB00586

> <DRUG_NAME>
Diclofenac

> <CAS_NUMBER>
78213-16-8

> <UNII>
6TGQ35Z71K

$$$$