2136877
  -OEChem-05102420552D

 57 61  0     0  0  0  0  0  0999 V2000
    9.0426    2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    3.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    0.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666    1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746    2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -3.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -3.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -3.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -4.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9067    2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    4.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -1.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -0.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347   -0.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6999    0.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -2.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197   -1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256   -1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -3.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -2.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -3.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197   -3.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256   -3.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -4.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -4.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -4.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -4.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5946    1.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4424    2.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187    2.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087    4.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    3.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 31  1  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 23 40  1  0  0  0  0
 24 28  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2136877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

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

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-benzyl-3-(3,4-dimethylphenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_NAME>
5-benzyl-3-(3,4-dimethylphenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoline

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25N3O2/c1-17-10-11-20(12-18(17)2)26-22-16-30(15-19-8-6-5-7-9-19)23-14-25(32-4)24(31-3)13-21(23)27(22)29-28-26/h5-14,16H,15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
UKDMGKOUIOSMOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
423.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

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

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

> <PUBCHEM_CACTVS_TPSA>
49.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.19467705

> <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>
13  17  8
14  18  8
15  19  8
15  20  8
16  23  8
16  24  8
17  18  8
19  21  8
20  25  8
21  22  8
22  25  8
23  27  8
24  28  8
27  30  8
28  30  8
3  10  8
3  6  8
4  5  8
4  9  8
5  12  8
6  13  8
6  7  8
7  14  8
7  9  8
8  10  8
8  12  8

$$$$