662669
  -OEChem-04242416102D

 39 42  0     0  0  0  0  0  0999 V2000
    8.4353   -0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -2.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -1.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    0.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209    3.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674   -3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684   -3.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    0.7909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396   -3.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3741   -3.5151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953   -2.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    1.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9740    2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8920    3.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
662669

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFix/gAAHgAYAAAADAjBnwQ/8P7IEACqAzd3dACShCs1gqAd2CE4ZNiIKPrA3dGEpYh4jQLIyecYgcAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-ethyl-3-pyrazolo[3,4-b]quinolinyl)-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-ethylpyrazolo[3,4-b]quinolin-3-yl)nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N5O/c1-2-23-17-14(10-12-6-3-4-8-15(12)20-17)16(22-23)21-18(24)13-7-5-9-19-11-13/h3-11H,2H2,1H3,(H,21,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
FEBSQNKZKLHFOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
317.12766012

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
317.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=NC3=CC=CC=C3C=C2C(=N1)NC(=O)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=NC3=CC=CC=C3C=C2C(=N1)NC(=O)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.12766012

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
11  13  8
11  14  8
13  16  8
14  17  8
16  18  8
17  18  8
2  3  8
2  8  8
20  21  8
20  22  8
21  23  8
23  24  8
3  9  8
4  13  8
4  8  8
6  22  8
6  24  8
7  10  8
7  8  8
7  9  8

$$$$