24991588
  -OEChem-04262406182D

 25 25  0     1  0  0  0  0  0999 V2000
    3.7320   -3.5000    0.0000 Cl  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
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  3  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
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    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
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    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
    2.8660    1.0000    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
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24991588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIAAAAADQKhmCIyCIAABACYBiDSCAACAAAgBQAIiAAAAogIoCKBExCCIAAkwAEIiA+AwOAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-chlorophenyl)-2-cyano-ethyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [2-(4-chlorophenyl)-2-cyanoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-chlorophenyl)-2-cyanoethyl] acetate

> <PUBCHEM_IUPAC_NAME>
[2-(4-chlorophenyl)-2-cyanoethyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-chlorophenyl)-2-cyano-ethyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [2-(4-chlorophenyl)-2-cyano-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10ClNO2/c1-8(14)15-7-10(6-13)9-2-4-11(12)5-3-9/h2-5,10H,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GYYOAXASULLOIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
223.0400063

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
223.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC(C#N)C1=CC=C(C=C1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC(C#N)C1=CC=C(C=C1)Cl

> <PUBCHEM_CACTVS_TPSA>
50.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.0400063

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  8
11  12  8
5  7  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$