2136884
  -OEChem-05052403012D

 57 61  0     0  0  0  0  0  0999 V2000
    6.0334   -1.6264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    2.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115    3.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -0.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    1.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    0.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674    0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175    2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -2.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315   -2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -4.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315   -3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5495    2.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436    4.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760   -0.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775   -0.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3427    1.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    2.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -1.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684   -1.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -2.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817   -3.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -4.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -4.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -3.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684   -3.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654   -4.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -3.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -4.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -5.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2374    1.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    2.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616    2.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515    4.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    4.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    3.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  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 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 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  2  0  0  0  0
 21 40  1  0  0  0  0
 22 28  2  0  0  0  0
 23 29  1  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 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 31  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  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
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2136884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
OUQNMYIPUZNHNU-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=CC=C5F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC=CC=C5F

> <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

$$$$