38283
  -OEChem-05191308422D

 53 55  0     1  0  0  0  0  0999 V2000
    5.4641    1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    3.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6962    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312    3.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291    3.9180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    4.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862    5.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    5.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    4.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822    4.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    4.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    4.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    2.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    3.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 10 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADxShmAIyDoAABACYBiDSCAACCAAgIAAIiAEGCIgMpjKEMRqCOCCkwBEIqA/IwLAPgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[cyano-(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 [cyano-(3-phenoxyphenyl)methyl] ester

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[cyano-(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 [cyano-(3-phenoxyphenyl)methyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
FJDPATXIBIBRIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
375.183444

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4602

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.183444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  44  3
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  29  3
7  30  3

$$$$