68632256
  -OEChem-05072409242D

 55 59  0     0  0  0  0  0  0999 V2000
    7.8900    0.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639   -0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   -3.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -2.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939   -0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7879   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960   -0.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -4.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7541    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    2.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6105    3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8785    3.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7426    4.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4554   -0.3134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -4.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212   -1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997   -4.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -5.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783   -4.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964   -1.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635   -0.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    0.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    1.2529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684    0.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3643    1.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    2.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776    2.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   -1.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8401   -0.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1525    2.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    2.5985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1462    4.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403    4.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7402    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 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  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 14  2  0  0  0  0
  6 33  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 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 33  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68632256

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix/gAAHgAIAAAADAzhngY+xvIIFACyBzRnRACSjCQxsiAY2CA+/JgN5uLE8duWvCrmyBnK6A+w0PMO4EABAgACQADAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22N4O2/c1-31-23-16-29-22-15-24(32-2)25(33-17-19-6-4-3-5-7-19)14-21(22)26(23)27(30-31)20-10-8-18(9-11-20)12-13-28/h3-11,14-16H,12,17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SPRHGYQQPDZFNG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
434.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

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

> <PUBCHEM_CACTVS_TPSA>
73

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.17427596

> <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>
11  16  8
12  19  8
12  20  8
13  15  8
15  17  8
16  17  8
19  22  8
20  23  8
21  22  8
21  23  8
26  28  8
26  29  8
28  30  8
29  31  8
3  4  8
3  9  8
30  32  8
31  32  8
4  10  8
5  11  8
5  14  8
7  10  8
7  8  8
7  9  8
8  11  8
8  13  8
9  14  8

$$$$