126831693
  -OEChem-06192423262D

 31 32  0     1  0  0  0  0  0999 V2000
    2.6723    2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.3261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    1.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432    0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    1.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  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
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  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>
126831693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAAAAAADADBmAQzAIMAAACIAiFSEACCAAAgAAAIiACIBMiIYCKAkTGUIAhohwKIiIcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2-phenyl-1-prop-2-enoylimidazolidin-4-one

> <PUBCHEM_IUPAC_NAME>
3-methyl-2-phenyl-1-prop-2-enoylimidazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-phenyl-1-prop-2-enoyl-imidazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-acryloyl-3-methyl-2-phenyl-4-imidazolidinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O2/c1-3-11(16)15-9-12(17)14(2)13(15)10-7-5-4-6-8-10/h3-8,13H,1,9H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BALRXYUVDHHPOL-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>
CN1C(N(CC1=O)C(=O)C=C)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(N(CC1=O)C(=O)C=C)C2=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>
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>
11  13  8
12  14  8
13  16  8
14  16  8
5  8  3
8  11  8
8  12  8

$$$$
