2151
  -OEChem-05132410572D

 28 29  0     0  0  0  0  0  0999 V2000
    5.5202    0.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    2.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    2.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    2.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    2.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2151

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAYAAAACAiBkAQywIJAAACIACVSUACCBAAhAgAaiACIZMgIYCLAkZGUIAhghADIyUcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RLFWWDJHLFCNIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.1

> <PUBCHEM_EXACT_MASS>
203.105862047

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
203.24

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

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

> <PUBCHEM_CACTVS_TPSA>
49.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.105862047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
2  3  8
2  5  8
3  7  8
5  6  8
6  7  8
8  11  8
8  12  8

$$$$