Mrv0541 02231216162D          

 19 19  0  0  0  0            999 V2000
    3.7935   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB02546

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vorinostat

> <SYNONYMS>
MK0683; N-hydroxy-n'-phenyloctanediamide; N-hyrdroxy-n'-phenyloctanediamide; SAHA; SHH; Suberanilohydroxamic acid; suberoylanilide hydroxamic acid

> <BRANDS>
SAHA; Zolinza

> <CHEMICAL_FORMULA>
C14H20N2O3

> <MOLECULAR_WEIGHT>
264.3202

> <EXACT_MASS>
264.147392516

> <IUPAC_NAME>
N-hydroxy-N'-phenyloctanediamide

> <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>
InChIKey=WAEXFXRVDQXREF-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
14.2

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2

> <ALOGPS_LOGS>
-3.6

> <JCHEM_POLARIZABILITY>
28.39

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
73.81

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

$$$$