Mrv1718005011814022D          

 27 28  0  0  0  0            999 V2000
    3.6121   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    3.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -0.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    1.5793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0739   -1.7770    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    0.8649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5336    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -2.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    0.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    1.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    0.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    1.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    2.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    1.5793    0.0000 H   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>
DBMET02077

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O4/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/h6,8,10,14,16-17H,1,7,9H2,2-5H3/b11-8-/t14-,16+,17+/m1/s1

> <INCHI_KEY>
DDWONMKZTSFMAQ-ZOIXOLGDSA-N

> <FORMULA>
C19H24O4

> <MOLECULAR_WEIGHT>
316.397

> <EXACT_MASS>
316.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.008392304667225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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)-2,2-dimethyl-3-(2-methyl-3-oxoprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.0892668243333343

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.468797145857508

> <JCHEM_PKA_STRONGEST_BASIC>
-4.389258760628432

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
89.50179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-3-oxoprop-1-en-1-yl)cyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02077

> <NAME>
M2 (Bioallethrin)

$$$$