2136930
  -OEChem-05062420252D

 55 59  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
    5.4121   -3.5330    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
    2.3107   -1.4944    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
    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
    2.0000   -2.4450    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
    2.6678   -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
    5.4121   -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
    1.8966   -1.0330    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
    8.5471   -3.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -4.1530    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
    4.0604   -3.4445    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
    4.7921   -4.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -5.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -4.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  1  0  0  0  0
  3 32  1  0  0  0  0
  4 25  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 22 40  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 29  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  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 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2136930

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix1AAAHwAIAAAADAzBng4+xvMMFACiAzRnRACSjCAxIiAY2CA+7JgNJuLE8duEtCpmyBnK6Aew0PMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H22FN3O3/c1-31-19-6-4-5-16(11-19)14-30-15-21-25(17-7-9-18(27)10-8-17)28-29-26(21)20-12-23(32-2)24(33-3)13-22(20)30/h4-13,15H,14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OKPFQQDPIQBUNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
443.16451973

> <PUBCHEM_MOLECULAR_FORMULA>
C26H22FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.16451973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  13  8
10  14  8
15  18  8
16  19  8
17  21  8
17  22  8
18  19  8
20  23  8
20  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8
5  13  8
5  8  8
6  11  8
6  7  8
7  14  8
8  15  8
8  9  8
9  11  8
9  16  8

$$$$