128325
  -OEChem-05211319002D

 32 33  0     0  0  0  0  0  0999 V2000
    4.5981    1.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    4.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    3.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    4.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616    2.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484    3.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAUAAAADADBmAQwCILQAACIAiHSGACCAAAkAAAoiIGIBMgKIDKAlTGEIQhghiCYiYcdiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 2-benzamidoacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-benzamidoacetic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 2-benzamidoacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 2-benzamidoethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzamidoacetic acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N2O5/c16-10-6-7-11(17)15(10)20-12(18)8-14-13(19)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,19)

> <PUBCHEM_IUPAC_INCHIKEY>
YLQZGWYYLOQNEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
276.074621

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
276.24478

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N(C1=O)OC(=O)CNC(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N(C1=O)OC(=O)CNC(=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.074621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$