56846660
  -OEChem-05092420362D

 44 47  0     1  0  0  0  0  0999 V2000
    3.9340    1.6971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    0.8374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904   -0.5747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547    0.9139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    0.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.3030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8000   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -2.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -2.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    3.3170    0.0000 H   0  0  0  0  0  0  0  0  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 15  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 21  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846660

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IcAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHwAYAAAADwyBmBgzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAggAAIiUcYicCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17F4N3O/c1-18(2)7-11-14(12(27)8-18)13(9-5-3-4-6-10(9)20)15-16(19(21,22)23)25-26-17(15)24-11/h3-6,13H,7-8H2,1-2H3,(H2,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
HCPXWRSYFKRBMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
379.13077482

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17F4N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

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

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

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.13077482

> <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>
13  20  3
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  8

$$$$