70751
  -OEChem-05302104192D

 17 17  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
    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
    2.5369   -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
    2.5369    0.6550    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
    5.1350   -0.8450    0.0000 C   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
    4.2690    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0350    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  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
219

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADADhgAYBAALAAgCoAhBhVAAAAAAAAAAAAAAgABCAFAAAAAAAQAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-amino-5-(hydroxymethyl)-1<I>H</I>-pyrimidin-2-one

> <PUBCHEM_IUPAC_NAME>
6-amino-5-(hydroxymethyl)-1H-pyrimidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-5-(hydroxymethyl)-1H-pyrimidin-2-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)

> <PUBCHEM_IUPAC_INCHIKEY>
RYVNIFSIEDRLSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
141.053826475

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
141.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=O)NC(=C1CO)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=O)NC(=C1CO)N

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.053826475

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  10  8
3  7  8
5  10  8
5  9  8
6  7  8
6  9  8

$$$$
