Mrv1909 02082019362D          

 22 22  0  0  0  0            999 V2000
   -3.2100    0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3579    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -0.8351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    1.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
  2 14  1  0  0  0  0
  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
 10 18  1  0  0  0  0
  8  9  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  1  0  0  0  0
 13 20  2  0  0  0  0
  9 10  2  0  0  0  0
 19 21  1  0  0  0  0
  2  3  1  0  0  0  0
  8 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04297

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C

> <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>
RTKIYFITIVXBLE-QEQCGCAPSA-N

> <FORMULA>
C17H22N2O3

> <MOLECULAR_WEIGHT>
302.3682

> <EXACT_MASS>
302.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0024717851956140707

> <JCHEM_AVERAGE_POLARIZABILITY>
34.05933146673187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.090004411076219

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.567311454805958

> <JCHEM_PKA_STRONGEST_BASIC>
3.360376109059741

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
90.23889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04297

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03123

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trichostatin A

> <SYNONYMS>
TSA

$$$$