137948981
  -OEChem-06192423312D

 34 35  0     1  0  0  0  0  0999 V2000
    3.0934    1.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.3331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3147    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    1.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    0.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -0.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    2.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2583    3.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817    2.8677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8694    3.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  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 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137948981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjBmAQwAIPAAACIAiFSEACCAAAgAAAIiIGIBMgIYDKA0TGUIAhglgCIiIcUgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-oxo-1-(phenylmethyl)-3-pyrrolidinyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-benzyl-2-oxopyrrolidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(1-benzyl-2-oxopyrrolidin-3-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-oxidanylidene-1-(phenylmethyl)pyrrolidin-3-yl]prop-2-enamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2/c1-2-13(17)15-12-8-9-16(14(12)18)10-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
GPYZGFZAMMRICQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
244.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
244.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1CCN(C1=O)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1CCN(C1=O)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
5  4  3

$$$$
