3821
  -OEChem-05072416262D

 32 33  0     1  0  0  0  0  0999 V2000
    5.6114   -0.8192    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    1.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    1.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.1108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864    0.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    2.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    2.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgIQAAAADI6BmCQyAILAAACIAqBSAACCAAAgBQAIiIGIBogIIDKBlzGEIAhgkAAIiAcYiMCOgAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-chlorophenyl)-2-(methylamino)cyclohexanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-chlorophenyl)-2-(methylamino)-1-cyclohexanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

> <PUBCHEM_IUPAC_NAME>
2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-chlorophenyl)-2-(methylamino)cyclohexanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YQEZLKZALYSWHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
237.0920418

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
237.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1(CCCCC1=O)C2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1(CCCCC1=O)C2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.0920418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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
10  12  8
11  14  8
12  15  8
14  16  8
15  16  8
4  3  3

$$$$