Mrv1652307282022252D          

 29 30  0  0  1  0            999 V2000
   -5.3912    6.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    7.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    7.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    6.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858    6.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    5.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7759    5.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    4.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4739    2.2156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4739    3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909    6.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    8.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    7.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    2.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    3.9035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    2.4291    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
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  1  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 19 20  1  6  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 23 20  2  0  0  0  0
 18 24  1  6  0  0  0
 24 20  1  0  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 16 27  1  6  0  0  0
 18 28  1  1  0  0  0
 19 29  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB006299

> <DATABASE_NAME>
CDB

> <SMILES>
[H]\C(CC1=C(C)[C@]([H])(CC1=O)OC(=O)[C@]1([H])[C@@]([H])(C=C(C)C)C1(C)C)=C(/[H])C=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1

> <INCHI_KEY>
ROVGZAWFACYCSP-VUMXUWRFSA-N

> <FORMULA>
C21H28O3

> <MOLECULAR_WEIGHT>
328.452

> <EXACT_MASS>
328.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65697250758468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.583406151

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.08814337117951

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9525831235249695

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
99.02859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrethrins

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006299

> <GENERIC_NAME>
Pyrethrins I

$$$$