68954326
  -OEChem-05122405582D

 46 49  0     0  0  0  0  0  0999 V2000
    8.9099    3.5172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -2.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612    2.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9214    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.6843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3452    0.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395    0.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9696    2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1867    2.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3372    3.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 28  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68954326

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHwAIAAAADAzhng4+xvIIFACiAzRnRACSjCAxoiAY2CA+7JgNJuLEsZuGuCrmyBnK6Aew0PEOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-benzyloxy-4-(6-fluoro-5-methyl-3-pyridyl)-7-methoxy-cinnoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(6-fluoro-5-methyl-3-pyridinyl)-7-methoxy-6-phenylmethoxycinnoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(6-fluoro-5-methylpyridin-3-yl)-7-methoxy-6-phenylmethoxycinnoline

> <PUBCHEM_IUPAC_NAME>
4-(6-fluoro-5-methylpyridin-3-yl)-7-methoxy-6-phenylmethoxycinnoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(6-fluoranyl-5-methyl-pyridin-3-yl)-7-methoxy-6-phenylmethoxy-cinnoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-benzoxy-4-(6-fluoro-5-methyl-3-pyridyl)-7-methoxy-cinnoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18FN3O2/c1-14-8-16(11-24-22(14)23)18-12-25-26-19-10-20(27-2)21(9-17(18)19)28-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VXPIPXLDWSZUIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
375.13830499

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CN=C1F)C2=CN=NC3=CC(=C(C=C32)OCC4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CN=C1F)C2=CN=NC3=CC(=C(C=C32)OCC4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.13830499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  11  8
11  13  8
12  16  8
12  19  8
13  14  8
16  18  8
18  21  8
20  23  8
20  24  8
23  25  8
24  26  8
25  28  8
26  28  8
4  5  8
4  9  8
5  15  8
6  19  8
6  21  8
7  10  8
7  8  8
7  9  8
8  15  8
9  14  8

$$$$