132317535
  -OEChem-06192423292D

 31 32  0     0  0  0  0  0  0999 V2000
    4.8535   -1.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.2238    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
    5.2215    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    1.7941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    1.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    0.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    0.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    1.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393    3.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    3.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAAAAAADADBmAQxAIMAAACIAiFSEACCAAAgAAAIiACIBMiIYCKAkTGUIAhohwKIiIcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-1-prop-2-enoyl-imidazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-oxoprop-2-enyl)-3-(phenylmethyl)-4-imidazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-1-prop-2-enoylimidazolidin-4-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-1-prop-2-enoylimidazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(phenylmethyl)-1-prop-2-enoyl-imidazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-acryloyl-3-benzyl-4-imidazolidinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O2/c1-2-12(16)15-9-13(17)14(10-15)8-11-6-4-3-5-7-11/h2-7H,1,8-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
LTXMUOJLLVLRCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
230.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CC(=O)N(C1)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CC(=O)N(C1)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  14  8
12  15  8
14  16  8
15  16  8
9  11  8
9  12  8

$$$$
