Mrv1902 01281923412D          

 19 19  0  0  0  0            999 V2000
   -4.6271   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.0112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271    0.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    1.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02546

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)CCCCCCC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)

> <INCHI_KEY>
WAEXFXRVDQXREF-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O3

> <MOLECULAR_WEIGHT>
264.3202

> <EXACT_MASS>
264.147392516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.38675845510354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-N'-phenyloctanediamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.003969249333333

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.203978435931308

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907535980245514

> <JCHEM_PKA_STRONGEST_BASIC>
-3.521337304210903

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
73.80510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoxantrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02546

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02902

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vorinostat

> <SYNONYMS>
Octanedioic acid hydroxyamide phenylamide; SAHA; SHH; Suberanilohydroxamic acid; Suberoylanilide hydroxamic acid; Vorinostat; Vorinostatum

> <PRODUCTS>
Zolinza

$$$$