66632163
  -OEChem-05122414112D

 52 56  0     0  0  0  0  0  0999 V2000
    6.2902    0.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -3.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -2.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    2.8987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2892   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -4.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1543    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    2.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    3.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107    3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    4.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -0.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -4.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214   -1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -4.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -5.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -4.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -0.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    0.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644    1.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    0.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161   -1.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402   -0.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    2.5985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    2.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    4.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    4.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    5.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 32  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
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 11 16  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 46  1  0  0  0  0
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 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
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 29 31  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
66632163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix/gAAHgAIAAAADAzhngY+xvIIFACyBzRnRACyjCQxsiAY2CA+/JgN5uLE8duWvCrmyBnK6A+w0PMO4EABAgACQADAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H20N4O2/c1-30-22-15-28-21-13-23(31-2)24(32-16-18-6-4-3-5-7-18)12-20(21)25(22)26(29-30)19-10-8-17(14-27)9-11-19/h3-13,15H,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WZDNODQSVDNSJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
420.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

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

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

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.15862589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  16  8
12  15  8
14  19  8
14  20  8
15  17  8
16  17  8
19  22  8
20  23  8
22  24  8
23  24  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
3  4  8
3  9  8
30  31  8
4  10  8
5  11  8
5  13  8
7  10  8
7  8  8
7  9  8
8  11  8
8  12  8
9  13  8

$$$$