67441403
  -OEChem-04262408222D

 45 48  0     0  0  0  0  0  0999 V2000
    4.5981    4.0591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3458   -2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6565   -3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -2.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -3.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    0.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1747   -1.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -4.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -1.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813   -4.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2632   -3.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67441403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHQAYAAAADAjBGww/8N7IEACiAjZnZACShCsxkqAd2KAodJiIaOLA2dGUpAhomALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-4-(4-fluoro-2-methyl-phenyl)-N-methyl-pyrazolo[3,4-b]pyridin-5-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-fluoro-2-methylphenyl)-N-methyl-1-(phenylmethyl)-5-pyrazolo[3,4-b]pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzyl-4-(4-fluoro-2-methylphenyl)-<I>N</I>-methylpyrazolo[3,4-b]pyridin-5-amine

> <PUBCHEM_IUPAC_NAME>
1-benzyl-4-(4-fluoro-2-methylphenyl)-N-methylpyrazolo[3,4-b]pyridin-5-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-fluoranyl-2-methyl-phenyl)-N-methyl-1-(phenylmethyl)pyrazolo[3,4-b]pyridin-5-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-benzyl-4-(4-fluoro-2-methyl-phenyl)pyrazolo[3,4-b]pyridin-5-yl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19FN4/c1-14-10-16(22)8-9-17(14)20-18-11-25-26(13-15-6-4-3-5-7-15)21(18)24-12-19(20)23-2/h3-12,23H,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KATZCDZHXZUKKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
346.15937479

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19FN4

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)F)C2=C3C=NN(C3=NC=C2NC)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)F)C2=C3C=NN(C3=NC=C2NC)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
42.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.15937479

> <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>
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  17  8
15  21  8
15  22  8
16  19  8
17  20  8
19  20  8
2  3  8
2  8  8
21  24  8
22  25  8
24  26  8
25  26  8
3  12  8
4  14  8
4  8  8
6  10  8
6  7  8
7  12  8
7  8  8
9  13  8
9  16  8

$$$$