Mrv1718005011814022D          

 27 28  0  0  0  0            999 V2000
    3.6121   -1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    1.5792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0739   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -0.7850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2482    0.8647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5335    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -2.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    0.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    0.0385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    1.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    1.5792    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  6  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  1  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  1  0  0  0
 16 24  1  1  0  0  0
 17 25  1  6  0  0  0
  3 26  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02078

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-6-7-12-11(3)15(9-14(12)20)24-18(23)16-13(19(16,4)5)8-10(2)17(21)22/h6,8,13,15-16H,1,7,9H2,2-5H3,(H,21,22)/b10-8-/t13-,15+,16+/m1/s1

> <INCHI_KEY>
DYUYWDNSNSVWBS-MEXCTAFYSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.396

> <EXACT_MASS>
332.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.9426197860725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,3R)-2,2-dimethyl-3-({[(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl]oxy}carbonyl)cyclopropyl]-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.2478830766666675

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.468797149266063

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1671300304766365

> <JCHEM_PKA_STRONGEST_BASIC>
-5.948486181141577

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
90.42719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,3R)-2,2-dimethyl-3-({[(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl]oxy}carbonyl)cyclopropyl]-2-methylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02078

> <NAME>
M3 (Bioallethrin)

$$$$