588
  -OEChem-04282423082D

 15 15  0     0  0  0  0  0  0999 V2000
    2.0000    1.6739    0.0000 O   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
    3.5878    0.8649    0.0000 N   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
    2.2788   -0.0861    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
    2.5878    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.6739    0.0000 C   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
    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
    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQDAANAAAAoAAEQNAAAAAEAAAABAACIAACAQAAACCAQAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-methyl-4H-imidazol-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-methyl-4H-imidazol-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-methyl-4<I>H</I>-imidazol-5-one

> <PUBCHEM_IUPAC_NAME>
2-amino-3-methyl-4H-imidazol-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-methyl-4H-imidazol-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-methyl-2-imidazolin-4-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
DDRJAANPRJIHGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
113.058911855

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
113.12

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

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

> <PUBCHEM_CACTVS_TPSA>
58.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
113.058911855

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
