71296854
  -OEChem-05112406362D

 47 50  0     1  0  0  0  0  0999 V2000
    4.3804    1.3196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904   -0.4842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    0.9279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6941    1.1090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    0.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8000   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    2.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921    2.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -2.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    0.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    1.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    0.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914    0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    2.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455    1.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041    3.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
824

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IcAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHwAYAAAADgyBmBgzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAggAAIiUcYicCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_NAME>
4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-fluorophenyl)-4,7,7-trimethyl-3-(trifluoromethyl)-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19F4N3O/c1-18(2)8-12-14(13(28)9-18)19(3,10-6-4-5-7-11(10)21)15-16(20(22,23)24)26-27-17(15)25-12/h4-7H,8-9H2,1-3H3,(H2,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IDXXBMNRDJZOBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
393.14642489

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19F4N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
393.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(C(=O)C1)C(C3=C(NNC3=N2)C(F)(F)F)(C)C4=CC=CC=C4F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(C(=O)C1)C(C3=C(NNC3=N2)C(F)(F)F)(C)C4=CC=CC=C4F)C

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.14642489

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  21  3
17  23  8
17  24  8
23  26  8
24  27  8
26  28  8
27  28  8

$$$$