6009
 OpenBabel05082101102D

 34 35  0  0  0  0  0  0  0  0999 V2000
    5.5202    0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    2.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    3.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    1.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    2.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.7507    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 10  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6009

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
343

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAIAAAACAiBkAQywIMAAACIACVSUACCBAAhAgAaiACIZMgIYCLAkbGUIAhghADIyUcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(dimethylamino)-1,5-dimethyl-2-phenyl-pyrazol-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(dimethylamino)-1,5-dimethyl-2-phenyl-3-pyrazolone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one

>  <PUBCHEM_IUPAC_NAME>
4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(dimethylamino)-1,5-dimethyl-2-phenyl-pyrazol-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(dimethylamino)-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RMMXTBMQSGEXHJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
231.137162

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H17N3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
231.29

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.137162

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
13  15  8
14  16  8
15  17  8
16  17  8
2  3  8
2  5  8
3  7  8
5  6  8
6  7  8
8  13  8
8  14  8

$$$$
