53316410
  -OEChem-05042412012D

 42 45  0     0  0  0  0  0  0999 V2000
    5.6960   -4.5972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -0.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    1.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    1.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -2.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -1.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -3.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349   -4.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316410

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
832

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAEABAAAAHwAYAAAADAzBkA4zwIJiBACoAqZ2ZAKCDAEhIgAZqABgZNgIICLAmZWEIAhg0ADIyYcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
(4E)-4-[1-(3-fluorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene]-2-methoxycyclohexa-2,5-dien-1-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16FN3O2/c1-12-19-16(13-6-7-17(25)18(10-13)26-2)8-9-22-20(19)24(23-12)15-5-3-4-14(21)11-15/h3-11,23H,1-2H3/b16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
PAAMPYNPQDYZNK-DTQAZKPQSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
349.12265492

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

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

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

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.12265492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  14  8
11  17  8
11  18  8
14  15  8
17  22  8
18  23  8
22  25  8
23  25  8
6  15  8
6  8  8
7  10  8
7  8  8

$$$$