53316413
  -OEChem-05042417572D

 45 48  0     0  0  0  0  0  0999 V2000
    4.9517   -3.5572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -4.9693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403   -4.8929    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -0.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    1.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    2.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -2.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -1.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349   -4.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9324    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 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
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 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
922

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAEABAAAAHwAYAAAADAzBmBYzwIJiBACoAqZ2ZAKCDAEhIgAZqABgZNgIICLAmZWEIAhg0ADIyYcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2<I>H</I>-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-2-methoxy-4-[3-methyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16F3N3O2/c1-12-19-16(13-6-7-17(28)18(10-13)29-2)8-9-25-20(19)27(26-12)15-5-3-4-14(11-15)21(22,23)24/h3-11,26H,1-2H3/b16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
HTIQSBIGQIACFX-DTQAZKPQSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
399.11946125

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=C3C=CC(=O)C(=C3)OC)C=CN=C2N(N1)C4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2/C(=C/3\C=CC(=O)C(=C3)OC)/C=CN=C2N(N1)C4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.11946125

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
12  16  8
13  17  8
13  19  8
16  18  8
17  20  8
19  23  8
20  24  8
23  24  8
8  10  8
8  18  8
9  10  8
9  12  8

$$$$