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>
148940

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000060275

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Methylglycocyamidine
1-Methylhydantoin-2-imide
15231-31-9
2-Imino-1-methylimidazolidin-4-one
45514-66-7
4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-
60-27-5
82016-55-5
AI3-15321
CREATININE
Creatinine (VAN) (8CI)
Creatinine,heated
EINECS 200-466-7
NSC 13123

> <PUBCHEM_GENERIC_REGISTRY_NAME>
15231-31-9
45514-66-7
60-27-5
82016-55-5

> <PUBCHEM_XREF_EXT_ID>
000060275

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000060275

> <PUBCHEM_CID_ASSOCIATIONS>
588  1

$$$$