53301956
  -OEChem-06191318252D

 59 63  0     0  0  0  0  0  0999 V2000
    2.3572   -4.3364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641    2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    3.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    1.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -1.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5998   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2892   -1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6464   -3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    4.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562   -0.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7214    0.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    2.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -3.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -3.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -4.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -2.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322   -2.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791   -2.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962   -0.7295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2562   -0.7295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522   -1.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -3.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1143    3.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3 20  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 18  1  0  0  0  0
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  6 29  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 17  2  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53301956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix1AAAHwAIAAAADAzBng4+xvMMFACiAzRnRACSjCAxIiAY2CA+7JgNJuLE8duEtCpmyBnK6Aew0PMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[3-(4-fluorophenyl)-7,8-dimethoxy-5-pyrazolo[4,3-c]quinolinyl]methyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_NAME>
2-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinolin-5-yl]methyl]phenyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25FN4O2/c1-31(2)22-8-6-5-7-18(22)15-32-16-21-26(17-9-11-19(28)12-10-17)29-30-27(21)20-13-24(33-3)25(34-4)14-23(20)32/h5-14,16H,15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CTDGUZRHVXCWKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
456.196154

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
456.511403

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=CC=C1CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=CC=C1CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
52.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.196154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  13  8
11  16  8
14  18  8
14  21  8
15  19  8
17  20  8
18  23  8
19  20  8
21  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  30  8
27  31  8
30  32  8
31  32  8
4  13  8
4  8  8
5  12  8
5  7  8
7  16  8
8  15  8
8  9  8
9  12  8
9  17  8

$$$$