4893324
  -OEChem-05142400112D

 55 58  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
    2.8660    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
    3.7320    2.0534    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
    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
    7.6995   -2.4081    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
    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
    8.0102   -3.3586    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
    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
    2.0000    3.0534    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
    3.1951    1.7434    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
    8.1136   -1.9466    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
    8.6168   -3.4864    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
    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
    1.6900    3.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5165    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 20  1  0  0  0  0
  1 30  1  0  0  0  0
  2 21  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  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 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 28  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
 14 28  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  2  0  0  0  0
 23 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4893324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAYAAAADAyBnwIz9t5IFACyByZiZACyjCshIqAdmCA27JiNr2LE+duEtCptyBfK6C+Q4PwOqAABCAAAQABQAAIQAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N5O3/c1-13-6-8-16(9-7-13)29-24-20(14(2)28-29)21(17(12-25)23(26)27-24)15-10-18(30-3)22(32-5)19(11-15)31-4/h6-11H,1-5H3,(H2,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XGJPVJOMGOKRRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
429.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <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)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)OC

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  21  8
19  20  8
20  24  8
21  24  8
22  26  8
23  27  8
25  26  8
25  27  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

$$$$