53316316
  -OEChem-05062401232D

 42 45  0     0  0  0  0  0  0999 V2000
    2.8660    3.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    0.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    1.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -3.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -2.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -4.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -3.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349   -4.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  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 23  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
790

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAEABAAAAHgAYAAAADAzBkAYzwIJiBACoAqZ2ZAKCDAEhIgAZqABgZNgIICLAmZWEIAhg0ADIyYcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-2-methoxy-4-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-2-methoxy-4-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene)-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-2-methoxy-4-(3-methyl-1-phenyl-2<I>H</I>-pyrazolo[3,4-b]pyridin-4-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(4E)-2-methoxy-4-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-2-methoxy-4-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-2-methoxy-4-(3-methyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-4-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O2/c1-13-19-16(14-8-9-17(24)18(12-14)25-2)10-11-21-20(19)23(22-13)15-6-4-3-5-7-15/h3-12,22H,1-2H3/b16-14+

> <PUBCHEM_IUPAC_INCHIKEY>
BPVMYZMNKDHBNI-JQIJEIRASA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
331.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=C3C=CC(=O)C(=C3)OC)C=CN=C2N(N1)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2/C(=C/3\C=CC(=O)C(=C3)OC)/C=CN=C2N(N1)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  17  8
10  18  8
12  14  8
17  21  8
18  22  8
21  24  8
22  24  8
5  14  8
5  7  8
6  7  8
6  9  8
9  12  8

$$$$