132306370
  -OEChem-06192423272D

 31 32  0     1  0  0  0  0  0999 V2000
    4.6261   -0.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.5469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3660    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    1.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    1.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    0.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -0.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -0.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    1.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    3.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    4.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    4.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  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
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  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>
132306370

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAACCjBkAQwwIPAAACIACVSUACCAAAhAgAIiIGIZMgIYDLA0bGUIAhglgDIyIcUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-oxo-1-phenyl-pyrrolidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-oxo-1-phenyl-3-pyrrolidinyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-oxo-1-phenylpyrrolidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(2-oxo-1-phenylpyrrolidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-oxidanylidene-1-phenyl-pyrrolidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-keto-1-phenyl-pyrrolidin-3-yl)acrylamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
CXTNZZWHYUVHDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
230.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
230.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1CCN(C1=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1CCN(C1=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
49.4

> <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>
10  13  8
11  14  8
13  15  8
14  15  8
5  4  3
9  10  8
9  11  8

$$$$
