53316411
  -OEChem-04192401342D

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    5.6960   -4.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -1.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -5.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    1.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    2.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    2.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168   -2.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4173   -5.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992   -5.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5959   -4.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
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  7  9  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53316411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
845

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAEABAAAAHgAYAAAADAzBkAYzxoJiBACoAqZ2ZAKCDAEhIgAZqABmbNgMJiLEuZ+EMChm0BnI6YeQUAMAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3/c1-13-20-17(14-7-8-18(25)19(11-14)27-3)9-10-22-21(20)24(23-13)15-5-4-6-16(12-15)26-2/h4-12,23H,1-3H3/b17-14+

> <PUBCHEM_IUPAC_INCHIKEY>
AHVIYKJRFKPYBW-SAPNQHFASA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
361.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

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

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

> <PUBCHEM_CACTVS_TPSA>
63.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.14264148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
11  16  8
11  17  8
14  15  8
16  20  8
17  22  8
20  24  8
22  24  8
6  15  8
6  8  8
7  10  8
7  8  8

$$$$