4767
  -OEChem-04242421142D

 52 54  0     1  0  0  0  0  0999 V2000
    4.2320   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3660   -2.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -3.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -2.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -5.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -4.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -4.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -5.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  2  0  0  0  0
  9 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADwSgmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKEMRqCOCCkwBEIqAfIwDAPgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid (3-phenoxybenzyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
SBNFWQZLDJGRLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
350.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
5  9  3
6  10  3

$$$$