68630047
  -OEChem-04232408112D

 52 56  0     0  0  0  0  0  0999 V2000
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   10.0211   -0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -3.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    0.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9140   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1074    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8852   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    2.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9715    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2356    3.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9677    3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997    4.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125   -0.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691   -4.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -4.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -5.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7215    1.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4322    1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4209   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5097    2.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    4.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5034    4.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0974    5.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68630047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix/gAAHwAIAAAADAzhng4+xvIIFACyBzRnRACyjCQxsiAY2CA+/JgN5uLE8duWvCrmyBnK6A+w0PMOoEADAgACQABAgAYEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(8-benzyloxy-7-methoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)-2-fluoro-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-fluoro-3-(7-methoxy-3-methyl-8-phenylmethoxy-1-pyrazolo[3,4-c]quinolinyl)benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-fluoro-3-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4-c]quinolin-1-yl)benzonitrile

> <PUBCHEM_IUPAC_NAME>
2-fluoro-3-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4-c]quinolin-1-yl)benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-fluoranyl-3-(7-methoxy-3-methyl-8-phenylmethoxy-pyrazolo[3,4-c]quinolin-1-yl)benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(8-benzoxy-7-methoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)-2-fluoro-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H19FN4O2/c1-31-21-14-29-20-12-22(32-2)23(33-15-16-7-4-3-5-8-16)11-19(20)24(21)26(30-31)18-10-6-9-17(13-28)25(18)27/h3-12,14H,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OIADFZDNPLGJMF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
438.14920402

> <PUBCHEM_MOLECULAR_FORMULA>
C26H19FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OCC4=CC=CC=C4)C(=N1)C5=CC=CC(=C5F)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OCC4=CC=CC=C4)C(=N1)C5=CC=CC(=C5F)C#N

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.14920402

> <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
12  17  8
13  16  8
14  20  8
14  21  8
16  18  8
17  18  8
20  23  8
21  24  8
23  25  8
24  25  8
26  28  8
26  29  8
28  31  8
29  32  8
31  33  8
32  33  8
4  10  8
4  5  8
5  11  8
6  12  8
6  15  8
8  10  8
8  11  8
8  9  8
9  12  8
9  13  8

$$$$