53245599
  -OEChem-05102423462D

 59 63  0     0  0  0  0  0  0999 V2000
    2.3572   -3.8898    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641    3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    4.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    1.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -4.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881    1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -0.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562    0.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -1.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -1.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -3.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002   -5.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -5.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3202   -4.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9681   -4.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -5.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5881   -5.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    2.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    2.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    3.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    5.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    5.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    4.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3 19  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 20 26  2  0  0  0  0
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 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
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 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
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 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53245599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix1AAAHwAIAAAADAzBng4+xvMMFACiAzRnRACSjCAxIiAY2CA+7JgNJuLE8duEtCpmyBnK6Aew0PMOKEABAgACQABQgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
XBJVEHNMOKHCMM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
456.19615422

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
52.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.19615422

> <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>
10  13  8
10  14  8
15  18  8
16  21  8
16  22  8
17  19  8
18  19  8
20  26  8
20  27  8
21  24  8
22  25  8
23  24  8
23  25  8
26  28  8
27  29  8
28  32  8
29  32  8
4  13  8
4  8  8
5  12  8
5  6  8
6  14  8
8  15  8
8  9  8
9  12  8
9  17  8

$$$$