Mrv1652309061623142D          

 28 29  0  0  0  0            999 V2000
   -1.7861    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    3.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.0070    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -3.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.1412    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 27 10  1  0  0  0  0
 11  4  1  0  0  0  0
  5 11  2  0  0  0  0
 11 28  1  0  0  0  0
 12  7  1  0  0  0  0
 12 27  2  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 25 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2  17  -1  25   1
M  END
> <DATABASE_ID>
DBSALT001398

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][N+]1(CCO)CCCC1.[O-]C(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2

> <INCHI_KEY>
DCERVXIINVUMKU-UHFFFAOYSA-N

> <FORMULA>
C20H24Cl2N2O3

> <MOLECULAR_WEIGHT>
411.32

> <EXACT_MASS>
410.116398

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
27.628319198077747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-hydroxyethyl)pyrrolidin-1-ium 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate

> <JCHEM_LOGP>
4.259009233333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.40187487777428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.995651870366132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0760497458522584

> <JCHEM_POLAR_SURFACE_AREA>
52.16

> <JCHEM_REFRACTIVITY>
86.2985

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxyethyl)pyrrolidin-1-ium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001398

> <NAME>
Diclofenac epolamine

> <DRUG_DRUGBANK_ID>
DB00586

> <DRUG_NAME>
Diclofenac

> <CAS_NUMBER>
119623-66-4

> <UNII>
X5F8EKL9ZG

$$$$