2137218
  -OEChem-05082416562D

 57 61  0     0  0  0  0  0  0999 V2000
    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
    7.1441   -0.7295    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
    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
    6.2781   -3.2296    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
    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
    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
    2.6678   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -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
    5.4222    4.3364    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
    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
    5.4121   -1.3496    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
    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
    1.3933   -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
    5.1021   -3.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -4.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -4.2665    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
    1.7679   -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
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  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 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 32  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  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 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>
2137218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix1AAAHgAIAAAADAzBngY+xvMMFACiAzRnRACSjCAxIiAY2CA+7JgNJuLE8duEtCpmyBnK6Aew0PMOYEADAgACQADAgAYEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25N3O2/c1-17-8-10-20(11-9-17)26-22-16-30(15-19-7-5-6-18(2)12-19)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>
MVONWRFOXDDZQA-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=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC=CC(=C5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=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  16  8
14  17  8
15  19  8
15  20  8
16  17  8
18  22  8
18  23  8
19  21  8
20  24  8
21  25  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8
3  11  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  11  8
8  12  8

$$$$