17577457
  -OEChem-05142409452D

 42 45  0     0  0  0  0  0  0999 V2000
    7.6530   -4.8034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7320   -0.6966    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
    7.6995   -2.1581    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
    5.4641    2.3034    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
    8.0102   -3.1086    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
    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
    7.3423   -3.8529    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
    3.1951    1.9934    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
    5.4465   -2.5683    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
    6.0010    3.6134    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
    5.9497   -4.1081    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
    2.8660    4.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 22  1  0  0  0  0
  2 42  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 26  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
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 24  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  0  0  0  0
 24 28  2  0  0  0  0
 24 38  1  0  0  0  0
 25 28  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17577457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
997

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sQAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAEABAAAAHwAYCAAADAyBkAgzwIJiAgC4BqZyZAKiBAEhIgAZqABgZNgIoCLAmZGEYAhg0ADIyY8QAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-6-amino-1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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/C20H14FN5O2/c1-10-17-18(11-2-7-15(27)16(28)8-11)14(9-22)19(23)24-20(17)26(25-10)13-5-3-12(21)4-6-13/h2-8,25,28H,23H2,1H3/b18-11+

> <PUBCHEM_IUPAC_INCHIKEY>
FARGFUNMMMSRMN-WOJGMQOQSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
375.11315287

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=C3C=CC(=O)C(=C3)O)C(=C(N=C2N(N1)C4=CC=C(C=C4)F)N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2/C(=C/3\C=CC(=O)C(=C3)O)/C(=C(N=C2N(N1)C4=CC=C(C=C4)F)N)C#N

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.11315287

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  14  8
13  19  8
13  20  8
14  17  8
19  24  8
20  25  8
24  28  8
25  28  8
6  10  8
6  17  8
9  10  8
9  12  8

$$$$