78168
  -OEChem-01131113482D

 16 16  0     0  0  0  0  0  0999 V2000
    2.5369    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
209

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADADhgAYBAALAAgCIAgFWUACAAAAAAAAAAIEIAECAFAQAAQAEQAAKJyIAEMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(hydroxymethyl)-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-(hydroxymethyl)-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
5-(hydroxymethyl)-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(hydroxymethyl)-1H-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyloluracil

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
JDBGXEHEIRGOBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.9

> <PUBCHEM_EXACT_MASS>
142.037842

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
142.11274

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=O)NC(=O)N1)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=O)NC(=O)N1)CO

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.037842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  10  8
4  7  8
5  10  8
5  8  8
6  7  8
6  8  8

$$$$