57523651
  -OEChem-05072423002D

 46 49  0     0  0  0  0  0  0999 V2000
    8.0438    4.5172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952    3.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387    2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271    3.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2068    2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7873    3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4792    1.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735    1.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1035    3.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207    3.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4712    4.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  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 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 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 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57523651

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZIKBFTLLRYXKJB-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)OC)OCC4=CC=CC=C4

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

> <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  13  8
11  16  8
11  19  8
12  13  8
12  14  8
16  18  8
18  21  8
20  23  8
20  24  8
23  26  8
24  27  8
26  28  8
27  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

$$$$