588
  -OEChem-02210610472D

 15 15  0     0  0  0  0  0  0999 V2000
    3.0878   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    0.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -1.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAgY4AAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAHgAAAAAAEADBAAAAAAMEgAAAQAMQAQAoAAAANAAAAAGIAAABQIAAACAIAAAAAAAQAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1-methyl-5H-imidazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1-methyl-5H-imidazol-4-one

> <PUBCHEM_IUPAC_NAME>
2-amino-1-methyl-5H-imidazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-amino-1-methyl-5H-imidazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-methyl-5H-imidazol-4-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/f/h5H2

> <PUBCHEM_CACTVS_XLOGP>
-0.907

> <PUBCHEM_OPENEYE_MF>
C4H7N3O

> <PUBCHEM_OPENEYE_MW>
113.118

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(=O)N=C1N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC(=O)N=C1N

> <PUBCHEM_CACTVS_TPSA>
58.69

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
4049

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00791

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 3.5.2.10
Is a reactant or product of enzyme EC 3.5.4.21

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Methylglycocyamidine
60-27-5
C00791
Creatinine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
60-27-5

> <PUBCHEM_XREF_EXT_ID>
C00791

> <PUBCHEM_GENBANK_PROTEIN_ID>
34810367
34810368
34810369
34810370
34810371
34810372
42542992
42542993
42542994
42542995
42542996
42542997
42542998
42542999
42543000
42543001
42543002
42543003
42543898
42543899
42543900
42543901
42543902
42543903

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00791

> <PUBCHEM_CID_ASSOCIATIONS>
588  1

$$$$