Mrv1718009231818262D          

 24 25  0  0  0  0            999 V2000
    0.0153    0.2262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    0.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    0.9473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -0.4947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.0317    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5824   -0.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    0.2032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    1.0317    0.0000 C   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 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 15  1  0  0  0  0
 12 21  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 17 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <DATABASE_ID>
DB07338

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

> <INCHI_KEY>
NUFNQYOELLVIPL-UHFFFAOYSA-N

> <FORMULA>
C14H7ClF3NO5

> <MOLECULAR_WEIGHT>
361.657

> <EXACT_MASS>
360.996484661

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
28.528311886504817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.552993254333333

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8630015463419882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7536774961295323

> <JCHEM_POLAR_SURFACE_AREA>
89.66999999999999

> <JCHEM_REFRACTIVITY>
76.65400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acifluorfen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07338

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acifluorfen

> <SALTS>
Acifluorfen sodium

$$$$