56592089
  -OEChem-04262409092D

 51 55  0     0  0  0  0  0  0999 V2000
    3.2892   -0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    2.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104    1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -2.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -1.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.7196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -4.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    4.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924   -1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8344   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8425    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -4.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142    2.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8006    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561   -3.5945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -3.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584   -2.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019    1.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3678   -0.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    1.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818   -1.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -4.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    1.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068    2.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -3.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    2.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364    3.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886    3.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625    0.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1103    0.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8866    1.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 31  1  0  0  0  0
  3 21  1  0  0  0  0
  3 32  1  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 12  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 25  1  0  0  0  0
  7 30  2  0  0  0  0
  8 33  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
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 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
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 17 20  1  0  0  0  0
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 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
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 20 21  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
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 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56592089

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix/gAAHwAIAAAADAzBng4+xvIIFACyBzRnRACyjCQxsiAY2CA+/JgN5uLE8duUtCpmyBnK6A+w0PMO4EABAgACQADAgAIEAASAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[7,8-dimethoxy-3-(pyridin-3-ylmethyl)pyrazolo[3,4-c]quinolin-1-yl]-3-fluorobenzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[7,8-dimethoxy-3-(pyridin-3-ylmethyl)pyrazolo[3,4-c]quinolin-1-yl]-3-fluorobenzonitrile

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18FN5O2/c1-32-22-9-18-20(10-23(22)33-2)29-13-21-24(18)25(17-6-5-15(11-27)8-19(17)26)30-31(21)14-16-4-3-7-28-12-16/h3-10,12-13H,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LYPOITVYACISQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
439.14445300

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
439.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C3=C(C=N2)N(N=C3C4=C(C=C(C=C4)C#N)F)CC5=CN=CC=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C3=C(C=N2)N(N=C3C4=C(C=C(C=C4)C#N)F)CC5=CN=CC=C5)OC

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.14445300

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  15  8
11  14  8
11  17  8
14  18  8
16  22  8
16  23  8
17  20  8
18  21  8
19  24  8
19  25  8
20  21  8
22  26  8
23  27  8
24  29  8
26  28  8
27  28  8
29  30  8
4  10  8
4  5  8
5  12  8
6  14  8
6  15  8
7  25  8
7  30  8
9  10  8
9  11  8
9  12  8

$$$$