4892414
  -OEChem-04262420052D

 48 51  0     0  0  0  0  0  0999 V2000
    7.6530   -5.0534    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4466    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
    2.0000    1.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5534    0.0000 C   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
    6.7210   -2.2018    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
    6.7210    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0534    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
    5.4641    3.0534    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
    6.0531   -2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5534    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
    6.3638   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -4.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    1.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -2.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -1.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -4.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -3.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    4.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 25  3  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
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
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 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
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 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 27  2  0  0  0  0
 23 38  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4892414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwAYAAAADAyBnwoz9t5IFACyByZiZACyjCshIqAdmCA27JiNrmLE+duEtCpsyBPK6C+QwPAOoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-5-pyrazolo[3,4-b]pyridinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-3-methyl-pyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18FN5O2/c1-12-19-20(13-4-9-17(29-2)18(10-13)30-3)16(11-24)21(25)26-22(19)28(27-12)15-7-5-14(23)6-8-15/h4-10H,1-3H3,(H2,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
PKNSYZKRYIFYEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
403.14445300

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
403.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C2=C1C(=C(C(=N2)N)C#N)C3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C2=C1C(=C(C(=N2)N)C#N)C3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.14445300

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  14  8
13  18  8
13  19  8
14  16  8
15  22  8
15  23  8
18  20  8
19  21  8
20  24  8
21  24  8
22  26  8
23  27  8
26  28  8
27  28  8
4  11  8
4  5  8
5  12  8
6  11  8
6  16  8
9  10  8
9  11  8
9  12  8

$$$$