111
  -OEChem-12200712082D

 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>
5621

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02642

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 3.5.1.6
Is a reactant or product of enzyme EC 3.5.2.2

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Ureidopropanoate
3-Ureidopropionate
C02642
N-Carbamoyl-beta-alanine
beta-Ureidopropionic acid

> <PUBCHEM_XREF_EXT_ID>
C02642

> <PUBCHEM_GENBANK_PROTEIN_ID>
21730171
21730172
21730173
21730174
21730175
21730176
21730177
21730178
21730179
21730180
22218649
22218650
22218651
22218652
34811413
34811414
34811415
34811416
39654813
39654814
39654815
39654816
39654817
39654818
39654819
39654820
39654821
39654822
61680756
61680757
93279740
93279741
93279742
93279743
93279744
93279774
93279775
93279776
93279777
93279778
93279779
93279780
93279781
109158020
109158021
109158022
109158023

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02642

> <PUBCHEM_CID_ASSOCIATIONS>
111  1

$$$$