70946
  -OEChem-05211312432D

 12 12  0     0  0  0  0  0  0999 V2000
    2.0000    0.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    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
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
209

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBjMAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgIQCAAACAIBgAQBAALAAgCoAAFRdACAAAEAIAABAIAIAEBAAAAACABAAAAAAgAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-4-hydroxy-1H-pyrimidin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-4-hydroxy-1H-pyrimidin-6-one

> <PUBCHEM_IUPAC_NAME>
5-chloro-4-hydroxy-1H-pyrimidin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-4-oxidanyl-1H-pyrimidin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-4-hydroxy-1H-pyrimidin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H3ClN2O2/c5-2-3(8)6-1-7-4(2)9/h1H,(H2,6,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
VZKFMOMJNOUARI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
145.988305

> <PUBCHEM_MOLECULAR_FORMULA>
C4H3ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
146.53182

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

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

> <PUBCHEM_CACTVS_TPSA>
61.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.988305

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  7  8
4  9  8
5  8  8
5  9  8
6  7  8
6  8  8

$$$$