Mrv1652307282022252D          

 26 28  0  0  1  0            999 V2000
    6.7603   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -2.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2552   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -3.7763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -3.7763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.1263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006290

> <DATABASE_NAME>
CDB

> <SMILES>
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m1/s1

> <INCHI_KEY>
RLLPVAHGXHCWKJ-MJGOQNOKSA-N

> <FORMULA>
C21H20Cl2O3

> <MOLECULAR_WEIGHT>
391.29

> <EXACT_MASS>
390.0789499

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89666388745992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.696099242333333

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6914374735348043

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
114.28240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006290

> <GENERIC_NAME>
trans-Permethrin

$$$$