44073
  -OEChem-09231818263D

 31 32  0     0  0  0  0  0  0999 V2000
    1.8823    1.9269   -2.6581 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.5297    1.7210 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -2.0775   -0.3769 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571   -0.2958    0.2521 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    2.1176   -0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -2.7048   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -1.8899   -2.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6110    0.2256    1.3302 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9764   -1.5008    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7574   -0.3741    0.6354 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3036    1.3547   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    1.5034   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824   -0.1793    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -0.3795   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    0.2493   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    0.2458    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    1.1951   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    0.7651    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    0.4222   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -0.0077    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    2.1286    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.4998    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -1.0048    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -1.6901   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.2438   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    0.8995    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.2847   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.4659    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    3.1055    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    2.0203    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -3.5830   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 31  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 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <DATABASE_ID>
DB07338

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$