57417014
  -OEChem-05102422212D

 47 50  0     1  0  0  0  0  0999 V2000
    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
    3.9176    0.7316    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
    5.6660   -0.3030    0.0000 C   0  0  3  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
    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   -1.8030    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
    3.9061   -0.2683    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
    5.6660    0.6970    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
    4.8000    0.1970    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
    6.5320    1.1970    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
    8.2226    0.1696    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
    4.8000    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
    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
    5.1100    0.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -0.3399    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    0.8870    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
    4.2631    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 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57417014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHwAYAAAADgyBmBAzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAggAAIiUcYicCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
HSFYCTPGOPYGHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
375.15584676

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

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

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

> <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>
18  22  8
18  23  8
22  25  8
23  26  8
25  27  8
26  27  8
9  20  3

$$$$