53245544
  -OEChem-04252422582D

 50 54  0     0  0  0  0  0  0999 V2000
    8.0641    3.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    1.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    3.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679    4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.0891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -0.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562    0.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    1.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    2.8761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    3.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -1.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -1.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -0.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -1.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -3.3807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -3.2791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -3.2791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -4.0891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -3.8833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -4.6653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -4.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    4.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703    4.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4479    4.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  1  0  0  0  0
 18 36  1  0  0  0  0
 19 26  2  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  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
M  END
> <PUBCHEM_COMPOUND_CID>
53245544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix1AAAHgAIAAAADAzBngY+xvMMFACiAzRnRACSjCAxIiAY2CA+bJgMJuLE8duEtChmyBnI6AeQ0OMOYAAAAgACAADAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-benzyl-7-methoxy-3-(p-tolyl)pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-3-(4-methylphenyl)-5-(phenylmethyl)pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-benzyl-7-methoxy-3-(4-methylphenyl)pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_NAME>
5-benzyl-7-methoxy-3-(4-methylphenyl)pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-3-(4-methylphenyl)-5-(phenylmethyl)pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-benzyl-7-methoxy-3-(p-tolyl)pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21N3O/c1-17-8-10-19(11-9-17)24-22-16-28(15-18-6-4-3-5-7-18)23-14-20(29-2)12-13-21(23)25(22)27-26-24/h3-14,16H,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UPHYJSHCOFKVRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
379.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=C3C=CC(=C4)OC)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=C3C=CC(=C4)OC)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
39.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.168462302

> <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>
12  16  8
13  17  8
14  18  8
14  19  8
15  20  8
15  21  8
16  17  8
18  25  8
19  26  8
2  5  8
2  9  8
20  23  8
21  24  8
22  23  8
22  24  8
25  27  8
26  27  8
3  4  8
3  8  8
4  11  8
5  12  8
5  6  8
6  13  8
6  8  8
7  11  8
7  9  8

$$$$