2206
  -OEChem-04192401032D

 26 27  0     0  0  0  0  0  0999 V2000
    5.5202    0.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    2.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    3.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    2.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  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 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2206

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAIAAAACAiBkAQywIIAAACIACVSUACCBAAhAgAaiAAIZMgIICLAkZGEIAhghADIyUcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,5-dimethyl-2-phenyl-pyrazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,5-dimethyl-2-phenyl-3-pyrazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,5-dimethyl-2-phenylpyrazol-3-one

> <PUBCHEM_IUPAC_NAME>
1,5-dimethyl-2-phenylpyrazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,5-dimethyl-2-phenyl-pyrazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
antipyrine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VEQOALNAAJBPNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
188.094963011

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
188.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)N(N1C)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)N(N1C)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
23.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.094963011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  14  8
13  14  8
2  3  8
2  6  8
3  4  8
4  7  8
5  10  8
5  11  8
6  7  8

$$$$