105085
  -OEChem-11232503022D

 13 13  0     0  0  0  0  0  0999 V2000
    4.5981    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACATBgAQAAALAAgCIAKBWQAIAAAAgAgAIAIBIAEgAAAAAAAAAQAAAQAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-1H-pyridin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-1H-pyridin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-1<I>H</I>-pyridin-4-one

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-1H-pyridin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-oxidanyl-1H-pyridin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-4-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
ZCUUVWCJGRQCMZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
111.032028402

> <PUBCHEM_MOLECULAR_FORMULA>
C5H5NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
111.10

> <PUBCHEM_SMILES>
C1=CNC=C(C1=O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CNC=C(C1=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.032028402

> <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

> <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  8  8
4  5  8
4  6  8
5  7  8
7  8  8

$$$$
