53316318
  -OEChem-04192420422D

 45 48  0     0  0  0  0  0  0999 V2000
    5.9209   -5.0534    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5534    0.0000 O   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
    2.8660    0.5534    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
    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
    2.0000    0.0534    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
    4.9889    1.3087    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   -0.9466    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
    3.7320    3.0534    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
    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
    4.5981    4.5534    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
    4.2690    1.7434    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
    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
    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
    5.2181    4.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.5534    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 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwAIAAAADAzBnw4/9t4IFACiAzZnZACSjCsxIqAd2CA+7JiNLmLE+duEtCpsyBPK6CeQwPAOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18FN3O2/c1-13-20-17(14-4-9-18(26-2)19(12-14)27-3)10-11-23-21(20)25(24-13)16-7-5-15(22)6-8-16/h4-12H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UAXQMJZKVKFZDQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
363.13830499

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
363.4

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

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

> <PUBCHEM_CACTVS_TPSA>
49.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.13830499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  15  8
11  17  8
12  16  8
13  19  8
13  20  8
15  18  8
17  21  8
18  22  8
19  23  8
20  24  8
21  22  8
23  25  8
24  25  8
4  5  8
4  9  8
5  10  8
6  16  8
6  9  8
7  10  8
7  8  8
7  9  8
8  12  8

$$$$