53316317
  -OEChem-04252412022D

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    5.5443   -1.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871   -2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763   -3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350    1.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -2.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508   -3.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -4.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 19  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
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 11 18  1  0  0  0  0
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 13 28  1  0  0  0  0
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 17 33  1  0  0  0  0
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 19 21  2  0  0  0  0
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 21 36  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
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 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwAIAAAADAzBnw4/9t4IFACiAzZnZACSjCsxIqAd2CA+bJiMLmLE+duEtChsyBPI6CeQwPAOgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
MXFYTHCODVRANR-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(=CC=C3)OC)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C2=NC=CC(=C12)C3=CC(=CC=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

$$$$