316289
  -OEChem-05052418572D

 10 10  0     0  0  0  0  0  0999 V2000
    2.0000   -0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
316289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
97

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAYAAAACADBgAQAAABiAAAoABExEAAQAAAAAAASAAEwAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dihydropyrazol-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dihydropyrazol-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dihydropyrazol-5-one

> <PUBCHEM_IUPAC_NAME>
1,4-dihydropyrazol-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dihydropyrazol-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h2H,1H2,(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRHUHDUEXWHZMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
84.032362755

> <PUBCHEM_MOLECULAR_FORMULA>
C3H4N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
84.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=NNC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=NNC1=O

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.032362755

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$