68950920
  -OEChem-04262422142D

 50 53  0     0  0  0  0  0  0999 V2000
   10.6419    3.5172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -2.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7933    2.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5172    0.0000 C   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
   10.6766    0.5174    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
    8.9282   -2.5172    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
   11.5942   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368    1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8049    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4828    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
   10.6535    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9828    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
    3.7320    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -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
    8.9282    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -0.6843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0773    0.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    0.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7016    2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9187    2.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692    3.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -3.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  2  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  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 28  1  0  0  0  0
 27 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68950920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHwAIAAAADAzhng4+xvIIFACiAzRnRACSjCAxoiAY2CA+7JgNJuLEsZuGuCrmyBnK6Aew8P0OoEABAgACQABAgAIEAASAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-(6-fluoro-5-methyl-3-pyridinyl)-7-methoxy-6-[(4-methoxyphenyl)methoxy]cinnoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(6-fluoro-5-methylpyridin-3-yl)-7-methoxy-6-[(4-methoxyphenyl)methoxy]cinnoline

> <PUBCHEM_IUPAC_NAME>
4-(6-fluoro-5-methylpyridin-3-yl)-7-methoxy-6-[(4-methoxyphenyl)methoxy]cinnoline

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20FN3O3/c1-14-8-16(11-25-23(14)24)19-12-26-27-20-10-21(29-3)22(9-18(19)20)30-13-15-4-6-17(28-2)7-5-15/h4-12H,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HVZWLRDYUWDMLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
405.14886967

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
405.4

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.14886967

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  15  8
11  12  8
12  14  8
13  18  8
13  21  8
14  15  8
18  20  8
19  22  8
19  23  8
20  24  8
22  26  8
23  27  8
26  28  8
27  28  8
5  10  8
5  6  8
6  17  8
7  21  8
7  24  8
8  10  8
8  11  8
8  9  8
9  17  8

$$$$