4894565
  -OEChem-05132413352D

 51 54  0     0  0  0  0  0  0999 V2000
    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
    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
    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
    4.5981    3.5534    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
    6.3638   -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
    2.8660    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -5.0534    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
    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
    3.1951    3.3634    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
    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
    7.0636   -5.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   -5.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -4.8608    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 21  1  0  0  0  0
  1 29  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 25  1  0  0  0  0
 19 36  1  0  0  0  0
 20 26  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4894565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAYAAAADAyBnwIz9t5IFACyByZiZACyjCshIqAdmCA27JiNrmLE+duEtCpsyBPK6C+QwPAOqAABAAAAQABQAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N5O2/c1-13-5-8-16(9-6-13)28-23-20(14(2)27-28)21(17(12-24)22(25)26-23)15-7-10-18(29-3)19(11-15)30-4/h5-11H,1-4H3,(H2,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IHYSBQWWZLPYAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
399.16952493

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C3=C(C(=N2)C)C(=C(C(=N3)N)C#N)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C3=C(C(=N2)C)C(=C(C(=N3)N)C#N)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.16952493

> <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>
12  17  8
12  18  8
13  15  8
14  19  8
14  20  8
17  21  8
18  22  8
19  25  8
20  26  8
21  23  8
22  23  8
24  25  8
24  26  8
3  10  8
3  4  8
4  11  8
5  10  8
5  15  8
8  10  8
8  11  8
8  9  8
9  13  8

$$$$