2136907
  -OEChem-05092412172D

 54 58  0     0  0  0  0  0  0999 V2000
    2.3572   -4.1398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    4.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    1.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    3.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -0.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562    0.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    1.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    2.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -1.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -1.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -3.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -3.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -3.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -2.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -4.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -5.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -4.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    1.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    2.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    3.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    5.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    4.8409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    3.9948    0.0000 H   0  0  0  0  0  0  0  0  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 18  1  0  0  0  0
  3 32  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 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 30  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  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
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2136907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix1AAAHwAIAAAADAzBng4+xvMMFACiAzRnRACSjCAxIiAY2CA+7JgNJuLE8duEtCpmyBnK6Aew0PMOYEABAgACQADAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22FN3O2/c1-16-4-6-17(7-5-16)14-30-15-21-25(18-8-10-19(27)11-9-18)28-29-26(21)20-12-23(31-2)24(32-3)13-22(20)30/h4-13,15H,14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UDBULEMYJGHWPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
427.16960512

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
49.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.16960512

> <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>
14  17  8
15  18  8
16  20  8
16  21  8
17  18  8
19  25  8
19  26  8
20  22  8
21  23  8
22  24  8
23  24  8
25  27  8
26  28  8
27  30  8
28  30  8
4  12  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  12  8
9  13  8

$$$$