Mrv0541 09071312122D          

 21 22  0  0  0  0            999 V2000
   10.0094   -4.5378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1514   -4.5378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8659   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -3.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0094   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0094   -3.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7238   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7238   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949   -4.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659   -4.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2949   -5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659   -5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805   -7.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383   -2.0627    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
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01258

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
DRZFITWJHHNHAD-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO4

> <MOLECULAR_WEIGHT>
328.147

> <EXACT_MASS>
327.006513259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0258208588678277

> <JCHEM_AVERAGE_POLARIZABILITY>
30.106238814199365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]-5-hydroxyphenyl}acetic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.65187859

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.592641250304696

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6059027115715407

> <JCHEM_PKA_STRONGEST_BASIC>
0.803648146839509

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
79.42320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01258

> <NAME>
4',5-Dihydroxydiclofenac

> <UNII>
6US4Q8M8J7

$$$$