2136882
  -OEChem-05092400572D

 51 55  0     0  0  0  0  0  0999 V2000
    5.4121   -2.0330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641    2.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    3.5363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    0.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -0.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    2.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -2.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222    4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -1.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562   -0.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    0.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    2.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -2.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -3.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -3.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -4.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -3.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -3.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -4.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    1.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    1.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    2.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302    4.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841    4.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    3.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  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 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 27  1  0  0  0  0
 22 38  1  0  0  0  0
 23 28  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 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
M  END
> <PUBCHEM_COMPOUND_CID>
2136882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

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

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2-fluorophenyl)methyl]-7,8-dimethoxy-3-phenyl-pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2-fluorophenyl)methyl]-7,8-dimethoxy-3-phenylpyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2-fluorophenyl)methyl]-7,8-dimethoxy-3-phenylpyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_NAME>
5-[(2-fluorophenyl)methyl]-7,8-dimethoxy-3-phenylpyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(2-fluorophenyl)methyl]-7,8-dimethoxy-3-phenyl-pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2-fluorobenzyl)-7,8-dimethoxy-3-phenyl-pyrazolo[4,3-c]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20FN3O2/c1-30-22-12-18-21(13-23(22)31-2)29(14-17-10-6-7-11-20(17)26)15-19-24(27-28-25(18)19)16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VBASGZPOQCXMLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
413.15395505

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CC4=CC=CC=C4F)C5=CC=CC=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CC4=CC=CC=C4F)C5=CC=CC=C5)OC

> <PUBCHEM_CACTVS_TPSA>
49.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.15395505

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  22  8
19  23  8
20  24  8
21  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  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

$$$$