3347
  -OEChem-04202406102D

 52 54  0     1  0  0  0  0  0999 V2000
    6.3301    6.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgIAAAAADRahmCIyDoAABACYBiDSCAACCAAgJQAIiAEGCogMpjKFNxqCOCCkwBEIqA/IyPCOhAABAAAAAAAIAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-3-methylbutanoic acid [cyano-(3-phenoxyphenyl)methyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
[cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[cyano-(3-phenoxyphenyl)methyl] 2-(4-chlorophenyl)-3-methyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-3-methyl-butyric acid [cyano-(3-phenoxyphenyl)methyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NYPJDWWKZLNGGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
419.1288213

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
419.9

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

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

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.1288213

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  15  8
13  16  8
14  22  3
15  18  8
16  18  8
17  19  8
17  20  8
19  21  8
20  23  8
21  24  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  7  3
8  12  8
8  13  8

$$$$