DNT
  Mrv0541 02241213342D          

 21 21  0  0  0  0            999 V2000
   -2.4785   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.4932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0939   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    1.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -0.4932    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.0807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9518   -1.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.9818    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2373    2.3943    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8083    2.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 21  1  6  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  4  15   1  16  -1  18   1  19  -1
M  END
> <DATABASE_ID>
DB07671

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CCCCC)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=RROCMCBQTUYDSD-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.279009628953805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
282.121571696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-heptan-2-yl]-4,6-dinitrophenol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.572932683666668

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
282.2924

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.573652639106145

> <JCHEM_PKA_STRONGEST_BASIC>
-7.547158751139279

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
75.28309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-heptan-2-yl]-4,6-dinitrophenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[1-METHYLHEXYL]-4,6-DINITROPHENOL

$$$$