53481942
  -OEChem-04262400052D

 57 61  0     0  0  0  0  0  0999 V2000
    2.3572   -4.1398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    4.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    1.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5998   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0102   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2781   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -0.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562    0.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    1.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    2.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -1.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -3.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -3.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -2.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -4.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -5.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -4.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -3.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    1.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    2.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    3.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    5.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    4.8409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    3.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
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 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
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 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53481942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix1AAAHwAIAAAADAzBng4+xvMMFACiAzRnRACSjCAxIiAY2CA+7JgNJuLE8duEtCpmyBnK6Aew0PMO4EADAgASQADAgAYEACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_NAME>
5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,4-dimethylbenzyl)-3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24FN3O2/c1-16-5-6-19(17(2)11-16)14-31-15-22-26(18-7-9-20(28)10-8-18)29-30-27(22)21-12-24(32-3)25(33-4)13-23(21)31/h5-13,15H,14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
DCGNYIXSTGLGSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
441.18525518

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F)C

> <PUBCHEM_CACTVS_TPSA>
49.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.18525518

> <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  12  8
10  15  8
13  17  8
13  20  8
14  18  8
16  19  8
17  22  8
18  19  8
20  24  8
21  26  8
21  27  8
22  23  8
23  24  8
26  29  8
27  30  8
29  31  8
30  31  8
4  12  8
4  7  8
5  11  8
5  6  8
6  15  8
7  14  8
7  8  8
8  11  8
8  16  8

$$$$