Mrv1718003261822232D          

 35 35  0  0  0  0            999 V2000
    5.3585    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16  3  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 17 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 16 19  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 24 13  2  0  0  0  0
 24 23  1  0  0  0  0
 25 18  2  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29  5  1  0  0  0  0
 29 23  1  0  0  0  0
 30 19  1  0  0  0  0
 30 22  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 16 34  1  1  0  0  0
 35 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08266

> <DATABASE_NAME>
drugbank

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

> <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>
LTDLIPXLSBMTFP-FSAISGGASA-N

> <FORMULA>
C23H31NO6

> <MOLECULAR_WEIGHT>
417.4953

> <EXACT_MASS>
417.215137729

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.42620180075771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[(1E,5R)-5-{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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.704261612014303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5115100236416263

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <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-{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-{3-[(2E,4E)-2,5-dimethyl-2,4-octadienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate

$$$$