73776811
  -OEChem-04232403332D

 47 50  0     1  0  0  0  0  0999 V2000
    4.5232   -0.0020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    1.2640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    0.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -1.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.1020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8000   -0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1660    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -2.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    0.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.6291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -2.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783    0.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    1.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    0.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2860    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560    3.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    3.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  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 38  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  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
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 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>
73776811

> <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>
AAADceB7IYAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHwAYAAAADgyBmBAzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAgkAAIiUcYicCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
GJVBBWLZZPTAFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
375.15584676

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=NC3=C(C2(C4=CC=CC=C4)C(F)(F)F)C(=O)CC(C3)(C)C)NN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=NC3=C(C2(C4=CC=CC=C4)C(F)(F)F)C(=O)CC(C3)(C)C)NN1

> <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

$$$$