116545
  -OEChem-10271711063D

 31 32  0     0  0  0  0  0  0999 V2000
    1.5931    1.2127   -2.5556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9211   -1.6151    2.0653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -0.2562    0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -2.9688   -1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -1.9538    0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -0.1850   -0.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    0.7172   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    0.4904   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.7092   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -0.2025   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.8454    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    1.3920    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    2.7469    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5202    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    0.4140   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -0.8375    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.3959   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.8557    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -0.2389    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -1.9122   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -1.1000   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -0.9877   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -0.4652   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    2.0480    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    1.2278   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    3.6253    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657    3.2218    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    0.8758   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -1.3478    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    0.2166   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -3.7486   -0.4832 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 19  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  2  0  0  0  0
 10 16  1  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  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00144

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
KGVXVPRLBMWZLG-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO3

> <MOLECULAR_WEIGHT>
312.148

> <EXACT_MASS>
311.011598637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
29.12489938692922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
3.9554439116666664

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.612698331300047

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7610222336655195

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5861817590520623

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
77.44230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-hydroxydiclofenac

> <JCHEM_VEBER_RULE>
0

$$$$