TSN
  Mrv0541 02231217352D          

 23 23  0  0  0  0            999 V2000
    4.9099    1.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    2.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -0.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -1.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.0388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6230    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.7468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 18  2  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  1  0  0  0
 13 23  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04297

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)\C=C\C(\C)=C\[C@](C)([H])C(=O)C1=CC=C(N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1

> <INCHI_KEY>
InChIKey=RTKIYFITIVXBLE-QEQCGCAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.372612599688495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
302.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.4096309773333324

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
302.3682

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.09038690351591

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.5673114677343

> <JCHEM_PKA_STRONGEST_BASIC>
3.360376109059752

> <JCHEM_POLAR_SURFACE_AREA>
69.63999999999999

> <JCHEM_REFRACTIVITY>
90.2389

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichostatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-[4-(Dimethylamino)Phenyl]-N-Hydroxy-4,6-Dimethyl-7-Oxo-2,4-Heptadienamide

$$$$