2137230
  -OEChem-04242422192D

 61 65  0     0  0  0  0  0  0999 V2000
    9.0426    3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    4.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -4.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    0.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906    1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666    1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746    2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -3.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9067    2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -0.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    0.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6999    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    3.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256   -1.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197   -1.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -3.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256   -3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197   -3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -1.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -3.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -3.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -4.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -4.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5946    2.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4424    2.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187    3.2946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087    5.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    5.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    4.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6787   -5.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256   -5.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2987   -4.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 32  1  0  0  0  0
  2 19  1  0  0  0  0
  2 33  1  0  0  0  0
  3 30  1  0  0  0  0
  3 34  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 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  2  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 29  1  0  0  0  0
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 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
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 28 30  1  0  0  0  0
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 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2137230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix1AAAHgAIAAAADAzBngY+xvMMFACiAzRnRACSjCAxIiAY2CA+7JgNJuLE8duEtCpmyBnK6Aew0PMO4EADAgASQADAgAYEACSAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H27N3O3/c1-17-6-9-20(12-18(17)2)27-23-16-31(15-19-7-10-21(32-3)11-8-19)24-14-26(34-5)25(33-4)13-22(24)28(23)30-29-27/h6-14,16H,15H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
OGDWAJQFMMKSDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
453.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C28H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

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

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

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  20  8
16  21  8
17  23  8
17  24  8
18  19  8
20  22  8
21  26  8
22  25  8
23  27  8
24  28  8
25  26  8
27  30  8
28  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

$$$$