11693711
 OpenBabel05082101102D

 37 38  0  0  0  0  0  0  0  0999 V2000
    6.7974    1.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954   -2.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294   -2.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0294   -0.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -1.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2857    0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2003    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    1.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489    1.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -2.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -2.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11693711

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
694

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOYBAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHwQYAAAADAyB2BSyAYJiAAqIAqVSUHDCAAAkCBAaqBkIAMgIIDqolRCEIQAgkgAIiccYiMCOQAAAgAAEAACAAAEAAAgAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-dimethyl-4-[[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-oxomethyl]-1H-pyrazol-3-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1<I>H</I>-pyrazol-3-one

>  <PUBCHEM_IUPAC_NAME>
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]carbonyl-1H-pyrazol-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-mesyl-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-3-pyrazolin-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13F3N2O4S/c1-7-11(13(21)19(2)18-7)12(20)9-5-4-8(14(15,16)17)6-10(9)24(3,22)23/h4-6,18H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CZRVDACSCJKRFL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
362.054813

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H13F3N2O4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
362.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C

>  <PUBCHEM_CACTVS_TPSA>
91.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.054813

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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  15  8
11  12  8
11  16  8
12  19  8
13  15  8
13  17  8
16  18  8
18  20  8
19  20  8
9  10  8
9  17  8

$$$$
