20868745
  -OEChem-04232408352D

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    8.6854    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115    4.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -0.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    1.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    0.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8994   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -3.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -2.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5495    2.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9775    0.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3427    1.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    2.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1684   -1.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -1.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817   -3.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -2.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -4.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -4.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684   -3.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -3.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -3.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -4.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -4.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2374    1.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    2.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616    3.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    5.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    4.8409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    3.9948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
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  9 10  1  0  0  0  0
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  9 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
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 12 36  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20868745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix1AAAHwAIAAAADAzBng4+xvMMFACiAzRnRACSjCAxIiAY2CA+7JgNJuLE8duEtCpmyBnK6Aew0PMOYEABAgACQADAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-ethylphenyl)-5-(4-fluorobenzyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline

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

> <PUBCHEM_IUPAC_INCHIKEY>
GNDWKTSWDLCALH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
441.18525518

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC=C(C=C5)F

> <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>
14  18  8
15  19  8
16  22  8
16  23  8
17  20  8
17  21  8
18  19  8
20  25  8
21  26  8
22  28  8
23  29  8
24  25  8
24  26  8
28  30  8
29  30  8
4  11  8
4  7  8
5  10  8
5  6  8
6  13  8
7  14  8
7  8  8
8  10  8
8  15  8
9  11  8
9  13  8

$$$$