111
  -OEChem-12200712072D

 17 16  0     0  0  0  0  0  0999 V2000
    7.7331    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
123

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQBCALAAgAIAACQGAAAAAAAAAAAAIEIAACAAAgAAAAEQAACFgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ureidopropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-ureidopropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(carbamoylamino)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(aminocarbonylamino)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ureidopropionic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2

> <PUBCHEM_CACTVS_XLOGP>
-1.6

> <PUBCHEM_EXACT_MASS>
132.053492

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
132.11792

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CNC(=O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CNC(=O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.053492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
26737998

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
URP

> <PUBCHEM_EXT_DATASOURCE_REGID>
59805.9

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2V8V
Crystal Structure Of Mutant R322a Of Beta-Alanine Synthase From Saccharomyces Kluyveri
Hydrolase
Crystal Structure Of Mutant R322a Of Beta-Alanine Synthase From Saccharomyces Kluyveri Hydrolase, Di-Zinc Center, Amidohydrolase, Alpha And Beta Protein Mol_id: 1; Molecule: Beta-Alanine Synthase; Chain: A, B, C, D; Fragment: Residues 2-455; Ec: 3.5.1.6; Mutation: Yes; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
URP

> <PUBCHEM_XREF_EXT_ID>
59805.9

> <PUBCHEM_NCBI_MMDB_ID>
59805

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=59805

> <PUBCHEM_CID_ASSOCIATIONS>
111  1

$$$$