56588704
  -OEChem-05072417592D

 50 53  0     1  0  0  0  0  0999 V2000
    9.4114   -3.7031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497   -3.3213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4315   -1.9596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.1684    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    2.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047   -1.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534   -2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9214   -2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251   -2.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712    0.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    0.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    1.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712    2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497    2.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353   -0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7258   -1.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837   -0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6462   -3.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772   -1.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0584   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx0AAAHwAAAAAADAzBnhYyxpMIFACgAyRiRACCiCAhMiAImCA+fJgMZuLEsZuUMChkwBHI6AeQ0OMOoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2<I>H</I>-1,5-naphthyridine

> <PUBCHEM_IUPAC_NAME>
6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(4-methoxyphenyl)-1-[2-(trifluoromethyl)benzyl]-3,4-dihydro-2H-1,5-naphthyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21F3N2O/c1-29-18-10-8-16(9-11-18)20-12-13-22-21(27-20)7-4-14-28(22)15-17-5-2-3-6-19(17)23(24,25)26/h2-3,5-6,8-13H,4,7,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZPGKGRJKRIBENB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
398.16059778

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
398.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NC3=C(C=C2)N(CCC3)CC4=CC=CC=C4C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NC3=C(C=C2)N(CCC3)CC4=CC=CC=C4C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
25.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.16059778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
10  14  8
13  17  8
13  18  8
14  16  8
15  16  8
17  20  8
18  22  8
19  24  8
19  25  8
20  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
6  11  8
6  15  8

$$$$