586
  Mrv1909 07161922122D          

 21 22  0  0  0  0            999 V2000
    4.5080   -1.2870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514   -3.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02608

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO4/c15-8-6-10(18)14(21)12(16)13(8)17-9-4-2-1-3-7(9)5-11(19)20/h1-4,6,17-18,21H,5H2,(H,19,20)

> <INCHI_KEY>
WCLLGWABZKZLLL-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO4

> <MOLECULAR_WEIGHT>
328.15

> <EXACT_MASS>
327.0065132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.941689241629867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2,6-dichloro-3,4-dihydroxyphenyl)amino]phenyl}acetic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.65187859

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7957271971712085

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.626838418833831

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8453835146164239

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
79.42320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(2,6-dichloro-3,4-dihydroxyphenyl)amino]phenyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02608

> <NAME>
3',4'-hydroxy diclofenac

$$$$