66574501
  -OEChem-05072419092D

 51 54  0     0  0  0  0  0  0999 V2000
    8.3958   -2.8009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2740    2.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0479    1.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836   -1.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1719    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060    3.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4022    4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7799    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    0.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    1.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7052   -0.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -2.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -3.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7950    3.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.6816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5116    0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3086    0.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0222    4.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998    4.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    4.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0878    1.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3180    2.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4720    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66574501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix/gAAHgIIAAAADA7hniY+xvIIFACiAzRnRACSjCQxtiAY2CA+/pgNZuLF89uWvCrmyBnK6Aew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_NAME>
4-chloro-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-7,8-diethoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-7,8-diethoxy-2-p-anisyl-pyrazolo[3,4-c]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22ClN3O3/c1-4-28-19-10-16-17-13-26(12-14-6-8-15(27-3)9-7-14)25-21(17)22(23)24-18(16)11-20(19)29-5-2/h6-11,13H,4-5,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KZLJGZJCMBCJEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
411.1349693

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
411.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C2C(=C1)C3=CN(N=C3C(=N2)Cl)CC4=CC=C(C=C4)OC)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C2C(=C1)C3=CN(N=C3C(=N2)Cl)CC4=CC=C(C=C4)OC)OCC

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.1349693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
12  16  8
14  15  8
15  19  8
16  19  8
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
5  11  8
5  6  8
6  10  8
7  12  8
7  17  8
8  10  8
8  11  8
8  9  8
9  12  8
9  14  8

$$$$