Mrv1909 11221903112D          

 22 22  0  0  0  0            999 V2000
   -4.6440   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.8250    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02565

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)

> <INCHI_KEY>
MXWDSZWTBOCWBK-UHFFFAOYSA-N

> <FORMULA>
C16H25N3O3

> <MOLECULAR_WEIGHT>
307.388

> <EXACT_MASS>
307.189591681

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4402921135328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[4-(dimethylamino)phenyl]formamido}-N-hydroxyheptanamide

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.6828449383333328

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.709490700355603

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907539766732947

> <JCHEM_PKA_STRONGEST_BASIC>
3.4900240496439294

> <JCHEM_POLAR_SURFACE_AREA>
81.67

> <JCHEM_REFRACTIVITY>
87.39049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
udp-6-sulfoquinovose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02565

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00611

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

> <SYNONYMS>
4-dimethylamino-N-(6-hydroxycarbamoylhexyl)benzamide; histone deacetylase inhibitor III; N-hydroxy-7-(4-dimethylaminobenzoyl)aminoheptanamide

$$$$