56846676
  -OEChem-05142414452D

 44 47  0     1  0  0  0  0  0999 V2000
    3.9340    0.6970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.6971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.0459    0.2417    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
    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   -0.8030    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   -1.8030    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
    6.5320   -0.8030    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
    6.5320   -1.8030    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
    7.4783   -0.4982    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
    6.5320    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
    4.8000    2.1970    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
    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
    5.1291    0.0070    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
    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
    4.2631    2.5070    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
    5.6660    3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 22  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  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 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
801

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IcAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAECBAAAAHwAYAAAADwyBmBgzAIJiAACoAqZyZACCAAEgAAIYqAEgANgIIDKAkRCAIAAggAAIiUcYicCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16F5N3O/c1-18(2)6-10-13(11(28)7-18)14(12-8(20)4-3-5-9(12)21)15-16(19(22,23)24)26-27-17(15)25-10/h3-5,14H,6-7H2,1-2H3,(H2,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
OPDNPIRUCFIRQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
397.12135295

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16F5N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
397.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(C(C3=C(NNC3=N2)C(F)(F)F)C4=C(C=CC=C4F)F)C(=O)C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(C(C3=C(NNC3=N2)C(F)(F)F)C4=C(C=CC=C4F)F)C(=O)C1)C

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.12135295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  21  3
21  23  8
21  24  8
23  26  8
24  27  8
26  28  8
27  28  8

$$$$