56592003
  -OEChem-05082402172D

 45 48  0     0  0  0  0  0  0999 V2000
    2.0000   -0.5808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6474    1.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213    0.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734   -1.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    3.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115    2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -4.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602   -3.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -3.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786   -1.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -3.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -4.3661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    0.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    1.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    2.1136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    1.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472    2.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994    2.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733   -0.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8211   -0.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5974    0.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 28  3  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  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 21  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56592003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix/gAAHwAIAAAADAzBng4+xvIIFACyBzRnRACyjCQxsiAY2CA+/JgN5uLE8duUtCpmyBnK6A+w0PMO4EABAgACQADAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-ethyl-7,8-dimethoxy-pyrazolo[3,4-c]quinolin-1-yl)-3-fluoro-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-ethyl-7,8-dimethoxy-1-pyrazolo[3,4-c]quinolinyl)-3-fluorobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-ethyl-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl)-3-fluorobenzonitrile

> <PUBCHEM_IUPAC_NAME>
4-(3-ethyl-7,8-dimethoxypyrazolo[3,4-c]quinolin-1-yl)-3-fluorobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-ethyl-7,8-dimethoxy-pyrazolo[3,4-c]quinolin-1-yl)-3-fluoranyl-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-ethyl-7,8-dimethoxy-pyrazolo[3,4-c]quinolin-1-yl)-3-fluoro-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17FN4O2/c1-4-26-17-11-24-16-9-19(28-3)18(27-2)8-14(16)20(17)21(25-26)13-6-5-12(10-23)7-15(13)22/h5-9,11H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ABANOPSXYIRGHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
376.13355396

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)C4=C(C=C(C=C4)C#N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)C4=C(C=C(C=C4)C#N)F

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.13355396

> <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>
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  12  8
10  16  8
12  17  8
15  21  8
15  22  8
16  18  8
17  19  8
18  19  8
21  23  8
22  24  8
23  25  8
24  25  8
4  5  8
4  9  8
5  11  8
6  12  8
6  14  8
8  10  8
8  11  8
8  9  8
9  14  8

$$$$