112230
  -OEChem-10271711063D

 31 32  0     0  0  0  0  0  0999 V2000
    1.1683   -1.7400    1.6845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    1.6981   -2.5346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.4464    1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -2.9172   -1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -2.1457    0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -0.0540   -0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    0.7306    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319    0.4782   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -0.6266   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -0.0210   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    1.7685    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    1.2638    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.5540    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    2.3016    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -0.7654    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    0.7585   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -0.7307    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    0.7932   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246    0.0488   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -1.9483   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -0.9418   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -0.7643   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703   -0.3572   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    1.9884    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    1.0781    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    3.3619    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    2.9128    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    1.3954   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    0.0861   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -1.2924    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052   -3.7738   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00146

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)

> <INCHI_KEY>
HYPJZSYXUWYJDG-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO3

> <MOLECULAR_WEIGHT>
312.148

> <EXACT_MASS>
311.011598637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
28.95427228271263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.9554439116666664

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.650301260514277

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8231686498281805

> <JCHEM_PKA_STRONGEST_BASIC>
-2.376077200322209

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
77.44230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-hydroxydiclofenac

> <JCHEM_VEBER_RULE>
0

$$$$