18218236
  -OEChem-05302104302D

 28 28  0     1  0  0  0  0  0999 V2000
    4.7770   -1.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -1.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.0721    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3090    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1232    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4712   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -0.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.1520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    1.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -0.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -1.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512   -1.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  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 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACUBYAgCAUQAABNgCQAAAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-[[oxo(2-pyrrolidinyl)methyl]amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanyl-2-(pyrrolidin-2-ylcarbonylamino)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-(prolylamino)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14N2O4/c11-4-6(8(13)14)10-7(12)5-2-1-3-9-5/h5-6,9,11H,1-4H2,(H,10,12)(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
AFWBWPCXSWUCLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-4.8

> <PUBCHEM_EXACT_MASS>
202.09535693

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
202.21

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

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

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.09535693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
12  13  3
7  11  3

$$$$
