108474
  -OEChem-05082416052D

 29 30  0     1  0  0  0  0  0999 V2000
    3.7320    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    1.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7026    2.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    3.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    3.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    3.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    0.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  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  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
108474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjhmAYwCILABACIAiHSGAACAAAgAAAIiIGICIgKJjKAsTiHMAAk1gGYqAec1yAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl 5-oxopyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-oxo-2-pyrrolidinecarboxylic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl 5-oxopyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
benzyl 5-oxopyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) 5-oxidanylidenepyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ketopyrrolidine-2-carboxylic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO3/c14-11-7-6-10(13-11)12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
NVKOCDGGRHAHOJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
219.08954328

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
219.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC1C(=O)OCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)NC1C(=O)OCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
55.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.08954328

> <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>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
5  9  3

$$$$