2136893
  -OEChem-05082409172D

 54 58  0     0  0  0  0  0  0999 V2000
    5.4121   -3.7296    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
    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
    7.1441   -1.7296    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
    3.2892   -1.4848    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
    8.0102   -2.2296    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
    3.9570   -2.2291    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
    2.0000   -2.6415    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
    6.2781   -3.2296    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
    7.1441   -3.7296    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
    2.3572   -4.3364    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
    5.7412   -1.9196    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
    1.8966   -1.2296    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
    1.3933   -2.7694    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
    8.5471   -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
    1.7679   -4.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -4.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -4.5290    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 27  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 32  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
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 38  1  0  0  0  0
 21 28  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 31  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2136893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22FN3O2/c1-16-7-9-18(10-8-16)25-21-15-30(14-17-5-4-6-19(27)11-17)22-13-24(32-3)23(31-2)12-20(22)26(21)29-28-25/h4-13,15H,14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AVAMDHSIWFBDQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
427.16960512

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC(=CC=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC(=CC=C5)F

> <PUBCHEM_CACTVS_TPSA>
49.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.16960512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  17  8
15  18  8
16  20  8
16  21  8
17  18  8
19  22  8
19  23  8
20  27  8
21  28  8
22  25  8
23  26  8
24  25  8
24  26  8
27  29  8
28  29  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

$$$$