56589400
  -OEChem-05072410292D

 47 50  0     1  0  0  0  0  0999 V2000
    7.8981    1.3980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    2.7640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    3.1300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    0.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.7360    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8000   -2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -3.2497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -3.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -3.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783   -0.1733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    0.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56589400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
776

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHwAYAAAADwyBmBAzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAgkAAIiUcYicCPgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydro-1<I>H</I>-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_NAME>
3,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20F3N3O/c1-10-15-16(11-5-4-6-12(7-11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DVROSIRXAJGZQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
375.15584676

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(C3=C(CC(CC3=O)(C)C)N=C2NN1)C4=CC(=CC=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(C3=C(CC(CC3=O)(C)C)N=C2NN1)C4=CC(=CC=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.15584676

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  19  3
19  21  8
19  22  8
21  24  8
22  25  8
24  26  8
25  26  8

$$$$