54778
  -OEChem-04232402172D

 30 31  0     0  0  0  0  0  0999 V2000
    2.0000   -0.8403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4728    2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956    0.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    1.3605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8568    1.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    2.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368    2.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    2.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    3.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  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 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgIEAAAADgLhmCYyAIIQAACIAiFSEACCAAAgBQAoiAEIBogIICaBkxGEIAhipgCIiAcQgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-isoxazolidin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

> <PUBCHEM_IUPAC_NAME>
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-chlorobenzyl)-4,4-dimethyl-isoxazolidin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KIEDNEWSYUYDSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
239.0713064

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
239.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CON(C1=O)CC2=CC=CC=C2Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CON(C1=O)CC2=CC=CC=C2Cl)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.0713064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$