53316319
  -OEChem-05052422462D

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    5.9209   -5.0534    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -4.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    1.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -1.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -2.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -3.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -4.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
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 13 28  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 23  2  0  0  0  0
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 19 21  2  0  0  0  0
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 20 36  1  0  0  0  0
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 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 40  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53316319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwAIAAAADAzBnw4/9t4IFACiAzZnZACSjCsxIqAd2CA+bJiMLmLE+duEtChsyBPI6CeQwPAOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-pyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_NAME>
1-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-pyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-pyrazolo[3,4-b]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16FN3O/c1-13-19-18(14-3-9-17(25-2)10-4-14)11-12-22-20(19)24(23-13)16-7-5-15(21)6-8-16/h3-12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MCHNGZXQWRFQBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
333.12774030

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C2=NC=CC(=C12)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C2=NC=CC(=C12)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
39.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.12774030

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  15  8
10  16  8
11  17  8
11  18  8
12  14  8
15  19  8
16  20  8
17  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  24  8
3  4  8
3  7  8
4  9  8
5  14  8
5  7  8
6  7  8
6  8  8
6  9  8
8  12  8

$$$$