66905586
  -OEChem-05142410212D

 20 20  0     1  0  0  0  0  0999 V2000
    3.7320   -2.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66905586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
178

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIACAAADQKhmCIwAIAAAgCQBiBCAAACAAAgBQAIiAAAAogIsCKBExCAYAAkwAEIiA+AwOAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-3-hydroxy-propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-3-hydroxypropanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-3-hydroxypropanenitrile

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-3-hydroxypropanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-3-oxidanyl-propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-3-hydroxy-propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8ClNO/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,8,12H,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
BADYCUDCELBAKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
181.0294416

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
181.62

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(CO)C#N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(CO)C#N)Cl

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.0294416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  11  8
4  6  3
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$