44143815
  -OEChem-04262416372D

 36 38  0     1  0  0  0  0  0999 V2000
    2.0000   -4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 22  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  6  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgIAAAAADQaBmCAwAIAAAACYBqBSAAAiAAAgBQAIiAEAAsgIoDKBExCAIAAggAAIiQ8IiMCOxAAAAAAAAACIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(5R)-5-(4-chlorophenyl)-3-oxo-cyclohexen-1-yl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(5R)-5-(4-chlorophenyl)-3-oxo-1-cyclohexenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(5<I>R</I>)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[(5R)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(5R)-5-(4-chlorophenyl)-3-oxidanylidene-cyclohexen-1-yl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(5R)-5-(4-chlorophenyl)-3-keto-cyclohexen-1-yl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14ClNO/c20-18-7-5-15(6-8-18)17-9-16(10-19(22)11-17)14-3-1-13(12-21)2-4-14/h1-8,10,17H,9,11H2/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZKECXTCXDYLWDM-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
307.0763918

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
307.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CC(=O)C=C1C2=CC=C(C=C2)C#N)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](CC(=O)C=C1C2=CC=C(C=C2)C#N)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
40.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.0763918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  14  8
11  15  8
12  16  8
13  17  8
14  19  8
15  20  8
16  18  8
17  18  8
19  21  8
20  21  8
4  8  6
8  12  8
8  13  8

$$$$