2151
  -OEChem-02210610202D

 28 29  0     1  0  0  0  0  0999 V2000
    3.7601   -3.5771    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
    2.3571   -2.7671    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
    2.3571   -1.1471    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
    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
    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
    3.7601   -2.9571    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
    2.8940   -2.4571    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   -1.4571    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
    4.2601    1.5817    0.0000 C   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
    4.5691    0.6307    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
    2.0000    0.3216    0.0000 C   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
    2.9511    0.6307    0.0000 N   0  0  3  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
    5.5201    0.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 24  1  0  0  0  0
 11 24  1  0  0  0  0
 12 27  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
2151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAgc8AAAAAAAAAAAAAAAAAAAAEAADAAAAAAAAABAAAAHgAAAAAAGACBCAgAwDIEkAAAQIJSJQCIBIIAUAACIQCIAIgaYAjIZJGRwCJgCCCUycgAhICAEEcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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-pyrazol-3-one

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

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

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

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

> <PUBCHEM_CACTVS_XLOGP>
1.525

> <PUBCHEM_OPENEYE_MF>
C11H13N3O

> <PUBCHEM_OPENEYE_MW>
203.241

> <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>
49.57

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
149712

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000083078

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,5-Dimethyl-2-phenyl-4-aminopyrazoline
3-Pyrazolin-5-one, 4-amino-2,3-dimethyl-1-phenyl-
3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-
4-AAP
4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
4-Aminoantipyrene
4-Aminoantipyrine
4-Aminophenazone
4-Amminoantipirina [Italian]
5-25-14-00096 (Beilstein Handbook Reference)
83-07-8
AI3-14639
AMPYRONE
Aminoantipyrin
Aminoantipyrine
Aminoazophenazone
Aminoazophene
Antipyrine, 4-amino-
BRN 0181635
CCRIS 2906
EINECS 201-452-3
Metapirazone
NSC 60242
Solnapyrin-A
Solvapyrin-A

> <PUBCHEM_GENERIC_REGISTRY_NAME>
83-07-8

> <PUBCHEM_XREF_EXT_ID>
000083078

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000083078

> <PUBCHEM_CID_ASSOCIATIONS>
2151  1

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
20  21  8
20  22  8
21  26  8
22  25  8
25  26  8

$$$$