Mrv1718005011813592D          

 26 27  0  0  0  0            999 V2000
    4.1703   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    0.6232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6320   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387    0.2107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4046    0.6232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6901    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -1.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -0.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -0.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  1  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 14 19  1  0  0  0  0
 17 19  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 16 22  1  6  0  0  0
 22 18  1  0  0  0  0
 14 23  1  6  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02076

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(\C=C(\C)CO)[C@@]([H])(C(=O)O[C@@]2([H])CC(=O)C(CC=C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-6-7-13-12(3)16(9-15(13)21)23-18(22)17-14(19(17,4)5)8-11(2)10-20/h6,8,14,16-17,20H,1,7,9-10H2,2-5H3/b11-8-/t14-,16+,17+/m1/s1

> <INCHI_KEY>
MNORPVXFVXBESV-ZOIXOLGDSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.413

> <EXACT_MASS>
318.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83403706294824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-3-(3-hydroxy-2-methylprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.775419321000001

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.469366660142587

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.5862709121346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1047159755393974

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
90.48469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-3-(3-hydroxy-2-methylprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02076

> <NAME>
M1 (Bioallethrin)

$$$$