16218595
  -OEChem-02040815552D

 19 18  0     0  0  0  0  0  0999 V2000
    0.6106    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    5.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16218595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
209

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADADhgAYBAALAAgCIAgFWUACAAAAAAAAAAIEIAECAFAQAAQAEQAAKJyIAEMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyloluracil hydrate

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H6N2O3.H2O/c8-2-3-1-6-5(10)7-4(3)9;/h1,8H,2H2,(H2,6,7,9,10);1H2/f/h6-7H;

> <PUBCHEM_EXACT_MASS>
160.048407

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
160.12802

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

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

> <PUBCHEM_CACTVS_TPSA>
79.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.048407

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_BONDANNOTATIONS>
5  11  8
5  8  8
6  11  8
6  9  8
7  8  8
7  9  8

$$$$