4021
  -OEChem-05102422522D

 23 24  0     0  0  0  0  0  0999 V2000
    4.8479    0.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    2.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4021

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
241

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAIAAAACAiBkAAywIIAAACoASVyUACSBAAhAgAaiAEwZIgIIDLAkZGEIAhgjADIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-2-phenyl-4H-pyrazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-phenyl-4H-pyrazol-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2-phenyl-4<I>H</I>-pyrazol-3-one

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-phenyl-4H-pyrazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-phenyl-4H-pyrazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-2-phenyl-2-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QELUYTUMUWHWMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
174.079312947

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
174.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)C1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=O)C1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.079312947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10  12  8
11  13  8
12  13  8
7  10  8
7  9  8
9  11  8

$$$$