18464218
  -OEChem-05302104302D

 31 31  0     1  0  0  0  0  0999 V2000
    4.7770   -0.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    2.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -0.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -1.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.4654    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3090    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.5164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4712   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -0.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    2.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    2.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    1.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    1.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -0.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -1.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -1.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694   -2.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18464218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBoAwCAUQAAEFgCQAAA/AQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-4-oxo-2-[[oxo(2-pyrrolidinyl)methyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-amino-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-4-oxidanylidene-2-(pyrrolidin-2-ylcarbonylamino)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-4-keto-2-(prolylamino)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
JQOHKCDMINQZRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-5.3

> <PUBCHEM_EXACT_MASS>
229.10625597

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
229.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)C(=O)NC(CC(=O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(NC1)C(=O)NC(CC(=O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.10625597

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

$$$$
