15459
 OpenBabel05082101102D

 31 32  0  0  1  0  0  0  0  0999 V2000
    5.4071    1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0761    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7891    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505    0.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    1.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15459

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
247

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAADBThmAYyDoLABACIAiBCGAACCAAgIAAAiIAOCIkPJiKEMRqPOCCm1hEaqAeAwFAOAAADAAAAAAAAAAYAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3,5-dimethylphenoxy)methyl]oxazolidin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(3,5-dimethylphenoxy)methyl]-2-oxazolidinone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one

>  <PUBCHEM_IUPAC_NAME>
5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(3,5-dimethylphenoxy)methyl]-1,3-oxazolidin-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(3,5-dimethylphenoxy)methyl]oxazolidin-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
IMWZZHHPURKASS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
221.105193

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H15NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
221.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C

>  <PUBCHEM_CACTVS_TPSA>
47.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.105193

>  <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  12  8
11  13  8
12  14  8
13  14  8
5  7  3
9  10  8
9  11  8

$$$$
