53245546
  -OEChem-05122400392D

 50 54  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
    3.0162    0.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.7296    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
    4.5460   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881    1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.2296    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
    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
    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
    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
    5.4121   -1.3496    0.0000 H   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
    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
    8.5471   -1.9196    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
    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
    4.0604   -3.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.7694    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
    8.6161    1.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    2.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    2.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    4.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    4.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    3.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  2  0  0  0  0
  7 27  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 37  1  0  0  0  0
 22 28  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 29  2  0  0  0  0
 25 41  1  0  0  0  0
 26 29  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53245546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHwAIAAAADAzBng4+xvMMFACiAzRnRACSjCAxIiAY2CA+7JgNJuLE8duEtCpmyBnK6Aew0PMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-fluorophenyl)-7,8-dimethoxy-5-(pyridin-4-ylmethyl)pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-fluorophenyl)-7,8-dimethoxy-5-(pyridin-4-ylmethyl)pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_NAME>
3-(4-fluorophenyl)-7,8-dimethoxy-5-(pyridin-4-ylmethyl)pyrazolo[4,3-c]quinoline

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19FN4O2/c1-30-21-11-18-20(12-22(21)31-2)29(13-15-7-9-26-10-8-15)14-19-23(27-28-24(18)19)16-3-5-17(25)6-4-16/h3-12,14H,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JVUXOJROMBDJRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
414.14920402

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CC4=CC=NC=C4)C5=CC=C(C=C5)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CC4=CC=NC=C4)C5=CC=C(C=C5)F)OC

> <PUBCHEM_CACTVS_TPSA>
62.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.14920402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  14  8
15  17  8
16  18  8
17  18  8
19  21  8
19  22  8
20  23  8
20  24  8
21  27  8
22  28  8
23  25  8
24  26  8
25  29  8
26  29  8
4  12  8
4  8  8
5  11  8
5  6  8
6  14  8
7  27  8
7  28  8
8  15  8
8  9  8
9  11  8
9  16  8

$$$$