65040
  -OEChem-05302104182D

 16 16  0     0  0  0  0  0  0999 V2000
    6.0010   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADADBAAQDAALAAACoAhBhVAAAAAAAAAAAAAAgABCAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-5-methyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-5-methyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-amino-5-methyl-1<I>H</I>-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME>
6-amino-5-methyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-5-methyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-5-methyl-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
LRSASMSXMSNRBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
125.058911855

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
125.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(NC(=O)N=C1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(NC(=O)N=C1)N

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.058911855

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  9  8
4  8  8
4  9  8
5  6  8
5  8  8

$$$$
