Mrv1718009231818272D          

 25 25  0  0  0  0            999 V2000
   -0.2377    0.2262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8359    1.4308    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.8359    0.6328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    0.9474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214   -0.4947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -1.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    1.4384    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4680    1.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    1.0318    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    0.2033    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3859   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 25  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 21  2  0  0  0  0
 13 16  1  0  0  0  0
 13 22  2  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 18 24  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  4   2   1   7  -1   9  -1  11   1
M  END
> <DATABASE_ID>
DBSALT002807

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H7ClF3NO5.Na/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);/q;+1/p-1

> <INCHI_KEY>
RVULBHWZFCBODE-UHFFFAOYSA-M

> <FORMULA>
C14H6ClF3NNaO5

> <MOLECULAR_WEIGHT>
383.64

> <EXACT_MASS>
382.9784288

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
28.139442525794678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.552993254333333

> <ALOGPS_LOGS>
-5.45

> <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>
92.50000000000001

> <JCHEM_REFRACTIVITY>
87.49110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002807

> <NAME>
Acifluorfen sodium

> <DRUG_DRUGBANK_ID>
DB07338

> <DRUG_NAME>
Acifluorfen

> <CAS_NUMBER>
62476-59-9

> <UNII>
6H07I1G902

$$$$