3563697
  -OEChem-05302104252D

 33 33  0     1  0  0  0  0  0999 V2000
    4.7770   -0.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -2.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.7157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3090    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.7668    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4712   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    0.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    2.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    2.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    1.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -0.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0419   -0.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    0.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    1.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101   -2.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3563697

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAAC8JwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(pyrrolidine-2-carbonylamino)pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo(2-pyrrolidinyl)methyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(pyrrolidine-2-carbonylamino)pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-(pyrrolidine-2-carbonylamino)pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(pyrrolidin-2-ylcarbonylamino)pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(prolylamino)glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
QLROSWPKSBORFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-4.2

> <PUBCHEM_EXACT_MASS>
244.10592162

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
244.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)C(=O)NC(CCC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(NC1)C(=O)NC(CCC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.10592162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
13  14  3
8  12  3

$$$$
