65392521
  -OEChem-04252422572D

 27 28  0     1  0  0  0  0  0999 V2000
    2.8660   -2.9191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    2.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    0.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    0.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    2.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    2.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    0.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  3  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 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65392521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
264

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAHgIAAAAADgKhmCIwAIAABACQBiBCAAACAAAgBQAIiAAAAogIoCKBExCCIAAkgAAIiA+AwPAPBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4-chlorophenyl)methyl]tetrahydrofuran-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-chlorophenyl)methyl]-3-oxolanecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4-chlorophenyl)methyl]oxolane-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
3-[(4-chlorophenyl)methyl]oxolane-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-chlorophenyl)methyl]oxolane-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorobenzyl)tetrahydrofuran-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12ClNO/c13-11-3-1-10(2-4-11)7-12(8-14)5-6-15-9-12/h1-4H,5-7,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
ATODSAPFRXXGCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
221.0607417

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
221.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCC1(CC2=CC=C(C=C2)Cl)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCC1(CC2=CC=C(C=C2)Cl)C#N

> <PUBCHEM_CACTVS_TPSA>
33

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.0607417

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
4  7  3
9  11  8
9  12  8

$$$$