Mrv1909 06292200272D          

 22 23  0  0  0  0            999 V2000
    4.2717   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -0.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -0.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    0.4567    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  0  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
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13746

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

> <INCHI_KEY>
ZCVAOQKBXKSDMS-UHFFFAOYSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3978409609868073e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5588698944844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <JCHEM_LOGP>
4.056190477666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.468797092536356

> <JCHEM_PKA_STRONGEST_BASIC>
-5.948486023212152

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
88.70999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pyrethrin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13746

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Bioallethrin

> <SYNONYMS>
Depalléthrine

> <PRODUCTS>
Para Special Shampoo for Lice & Nits; Scabene; Scabene Aerosol

$$$$