56846673
  -OEChem-05102403562D

 47 50  0     1  0  0  0  0  0999 V2000
    7.5547    0.9070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904   -0.5816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    0.8306    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5454    2.1062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    0.8245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    2.7039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    0.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.3099    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8000   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -2.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -0.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    0.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -3.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.7039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    2.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    2.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 17  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 42  1  0  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  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
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 44  1  0  0  0  0
 27 30  1  0  0  0  0
 27 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
865

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IcAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHwAYAAAADwyBmBAzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAggAAIiUcYicCPgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17F6N3O/c1-18(2)7-11-14(12(30)8-18)13(9-5-3-4-6-10(9)19(21,22)23)15-16(20(24,25)26)28-29-17(15)27-11/h3-6,13H,7-8H2,1-2H3,(H2,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
YHMJBUIUJJAINE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
429.12758115

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17F6N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
429.4

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

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

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.12758115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  22  3
22  24  8
22  25  8
24  27  8
25  29  8
27  30  8
29  30  8

$$$$