10560274
  -OEChem-04262419452D

 24 25  0     1  0  0  0  0  0999 V2000
    3.7320   -3.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 C   0  0  3  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
    2.8660   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    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
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    2.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    3.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  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  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10560274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAEAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAABAAAAHgIAAAAADRahmCIwAIAABACQBiBCAAACAAAgBQAIiAAAAogIoCKBExCAIAAkgAAIiA+AwPAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-3-(2-oxiranyl)propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-3-(oxiran-2-yl)propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10ClNO/c12-10-3-1-8(2-4-10)9(6-13)5-11-7-14-11/h1-4,9,11H,5,7H2

> <PUBCHEM_IUPAC_INCHIKEY>
IPRWYKMLNMEMIK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
207.0450916

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
207.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(O1)CC(C#N)C2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(O1)CC(C#N)C2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
36.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.0450916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  13  8
12  14  8
13  14  8
4  5  3
7  5  3
8  10  8
8  9  8
9  12  8

$$$$