56846657
  -OEChem-04252412182D

 47 50  0     1  0  0  0  0  0999 V2000
    7.5547    0.6819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904   -0.8067    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9669    0.6054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5454    1.8811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    0.5994    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    2.4787    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    2.9291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -2.3398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -1.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.5350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8000   -1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226   -0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -3.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -3.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044   -0.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -3.4619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -3.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709   -2.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -0.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760    2.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    1.1970    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 31  1  0  0  0  0
  8 18  2  0  0  0  0
  9 17  1  0  0  0  0
  9 22  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 43  1  0  0  0  0
 11 24  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 45  1  0  0  0  0
 28 31  2  0  0  0  0
 28 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
897

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IcAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHwAYAAAADwyBmBgzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAggAAIiUcYicCPgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16F7N3O/c1-18(2)6-11-14(12(31)7-18)13(9-4-3-8(21)5-10(9)19(22,23)24)15-16(20(25,26)27)29-30-17(15)28-11/h3-5,13H,6-7H2,1-2H3,(H2,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
GMRPXAJENHHBJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
447.11815928

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16F7N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
447.3

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

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

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.11815928

> <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>
15  23  3
23  25  8
23  26  8
25  28  8
26  30  8
28  31  8
30  31  8

$$$$