73776814
  -OEChem-05142412262D

 50 53  0     1  0  0  0  0  0999 V2000
    7.6941    1.0023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904   -0.5910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    0.8212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    0.7888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    2.7133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.0706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.3193    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    2.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921    2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -2.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    0.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -0.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -3.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914    0.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    2.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041    3.0824    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 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 18  2  0  0  0  0
  8 16  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 45  1  0  0  0  0
 10 24  1  0  0  0  0
 10 46  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 28 31  1  0  0  0  0
 28 48  1  0  0  0  0
 30 31  2  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73776814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
911

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IcAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHwAYAAAADgyBmBAzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAggAAIiUcYicCPgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19F6N3O/c1-18(2)8-12-14(13(31)9-18)19(3,10-6-4-5-7-11(10)20(22,23)24)15-16(21(25,26)27)29-30-17(15)28-12/h4-7H,8-9H2,1-3H3,(H2,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
QHTNRJAEOUWPDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
443.14323121

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19F6N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
443.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(C(=O)C1)C(C3=C(NNC3=N2)C(F)(F)F)(C)C4=CC=CC=C4C(F)(F)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(C(=O)C1)C(C3=C(NNC3=N2)C(F)(F)F)(C)C4=CC=CC=C4C(F)(F)F)C

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.14323121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
11  20  3
19  25  8
19  26  8
25  28  8
26  30  8
28  31  8
30  31  8

$$$$