NE6
  Mrv0541 02241213582D          

 32 32  0  0  0  0            999 V2000
    0.7280   -0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    0.5666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7009   -0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -0.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1569   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -3.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -1.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293   -2.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    1.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -0.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  4  2  0  0  0  0
  3  2  1  0  0  0  0
  3 31  1  1  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  6  0  0  0
  8  9  1  6  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 26  2  0  0  0  0
 14 27  1  0  0  0  0
  3 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 14  2  0  0  0  0
 29  5  2  0  0  0  0
 30 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08266

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CCC\C=N\C(=O)OC)C1=CC(=O)[C@@]([H])(C(=O)C(\C)=C\C=C(/C)CCC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20+/m1/s1

> <INCHI_KEY>
InChIKey=LTDLIPXLSBMTFP-HQCMHGIWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.48876472764006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
417.215137729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[(1E,5R)-5-[(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl]hexylidene]carbamate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.544198174666667

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
417.4953

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9816561843357561

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4772881444306325

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
116.40009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(1E,5R)-5-[(5S)-5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-5H-pyran-2-yl]hexylidene]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate

$$$$