17577840
  -OEChem-05142403492D

 48 51  0     0  0  0  0  0  0999 V2000
    2.8660    3.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -4.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -4.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -2.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -3.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -3.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819   -4.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -4.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -4.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456   -5.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -4.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 48  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 28  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
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  2  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
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17577840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAEABAAAAHgAYCAAADAyBmAAzwIJiAgC4BqZyZAKiBAEhIgAZqABgZNgIoCLAmZGEYAhg0ADIyY8QgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-6-amino-1-(3,4-dimethylphenyl)-4-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-6-amino-1-(3,4-dimethylphenyl)-4-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-6-amino-1-(3,4-dimethylphenyl)-4-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-3-methyl-2<I>H</I>-pyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(4Z)-6-amino-1-(3,4-dimethylphenyl)-4-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-6-azanyl-1-(3,4-dimethylphenyl)-3-methyl-4-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-6-amino-1-(3,4-dimethylphenyl)-4-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N5O2/c1-11-4-6-15(8-12(11)2)27-22-19(13(3)26-27)20(16(10-23)21(24)25-22)14-5-7-17(28)18(29)9-14/h4-9,26,29H,24H2,1-3H3/b20-14+

> <PUBCHEM_IUPAC_INCHIKEY>
UJVITXRJFHAPOP-XSFVSMFZSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
385.15387487

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)N2C3=NC(=C(C(=C4C=CC(=O)C(=C4)O)C3=C(N2)C)C#N)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)N2C3=NC(=C(/C(=C\4/C=CC(=O)C(=C4)O)/C3=C(N2)C)C#N)N)C

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.15387487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  13  8
12  16  8
12  18  8
13  17  8
16  19  8
18  21  8
19  20  8
20  21  8
5  17  8
5  9  8
8  11  8
8  9  8

$$$$